IngredientID 7156

Heriguard

C16H18O9

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 12Links: 36

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7156
Core Entity Id: 11135
Source Entity Count: 1
Preferred Name: Heriguard
Name En
Pubchem Id: 11870310
Smiles Canonical: O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(O)(C(=O)O)C[C@@H]1O
Molecular Formula: C16H18O9
Molecular Weight: 354.3110
Inchikey: CWVRJTMFETXNAD-BBDSCLQGSA-N
Inchi: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12+,14+,16+/m0/s1
Isomeric Smiles: C1[C@@H]([C@@H]([C@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
Cas Id: 327-97-9
Ob Score: 1.7857
Mol Logp: -0.6459
Num H Donors: 6
Num H Acceptors: 8
Num Rotatable Bonds: 4
Drug Likeness: 0.2340
Polar Surface Area: 164.7500
Molecular Volume: 260.6700
Alogp: -0.3400

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Chlorogenic

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Neochlorogenicacid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Stock1N-58770

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

4-O-Caffeoyl-D-quinic acide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

4-O-Caffeoyl-D-quinic acide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4-o-caffeoyl-d-quinic acide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

4-o-caffeoyl-d-quinic acide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

5-O-Caffeoylquinic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

5-O-caffeoyl quinic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5-O-caffeoylquinic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

5-o-caffeoylquinic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

5-o-caffeoylquinic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Chlorogenic

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Chlorogenic

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Chlorogenic

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Chlorogenic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Chlorogenic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Chlorogenic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Chlorogenic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Heriguard

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Heriguard

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Heriguard

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Heriguard

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Heriguard

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isochlorogenic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isochlorogenic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isochlorogenic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isochlorogenic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Neochlorogenic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Neochlorogenic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Neochlorogenic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Neochlorogenicacid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

STOCK1N-58770

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Stock1N-58770

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Stock1n-58770

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Stock1n-58770

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

chlorogenic

Role

preferred

Source

TCMBank

Preferred

Yes

Name

chlorogenic

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

chlorogenic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

isochlorogenic,acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

neo-chlorogenic,acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

块茎糙苏

Role

TCM_name

Source

TCMBank

Preferred

Name

淫羊藿

Role

TCM_name

Source

TCMBank

Preferred

Name

积雪草

Role

TCM_name

Source

TCMBank

Preferred

Name

红藤

Role

TCM_name

Source

TCMBank

Preferred

Name

苍耳子

Role

TCM_name

Source

TCMBank

Preferred

Name

茵陈

Role

TCM_name

Source

TCMBank

Preferred

Name

药水苏

Role

TCM_name

Source

TCMBank

Preferred

Name

金银花

Role

TCM_name

Source

TCMBank

Preferred

Name

鞭叶铁线蕨; 向日葵叶; 棠梨; 大车前; 蒙古山萝卜; 沙枣; 向日葵茎髓

Role

TCM_name

Source

TCMBank

Preferred

Name

马钱子

Role

TCM_name

Source

TCMBank

Preferred

Name

鱼腥草

Role

TCM_name

Source

TCMBank

Preferred

Name

黄柏

Role

TCM_name

Source

TCMBank

Preferred

Name

Artemisia scoparia

Role

TCM_name2

Source

TCMBank

Preferred

Name

BIAN YE TIE XIAN JUE; XIANG RI KUI YE; TANG LI; DA CHE QIAN; MENG GU SHAN LUO BO; SHA ZAO; XIANG RI KUI JING SUI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Epimedium sagittatum

Role

TCM_name2

Source

TCMBank

Preferred

Name

KUAI JING CAO SU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Lonicera dasystyla; Lonicera japonica; Lonicera hypoglauca

Role

TCM_name2

Source

TCMBank

Preferred

Name

Lonicera japonica

Role

TCM_name2

Source

TCMBank

Preferred

Name

MA QIAN ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

YAO SHUI SU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Centella asiatica

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Epimedium Herb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Houttuynia cordata

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Lonicera confuse

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Medicinal Betonica

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Phellodendron chinense

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Sargentodoxa cuneata

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Tuberousroot Jerusalemsage

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Virgate wormwood herb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Walking Maidenhair ; Sunflower Leaf; BirchIeaf Pear; Rippleseed Plantain; Narrowleaf Scabious; Russianolive; Sunflower StemPith

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Xanthium sibiricum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(1R-(1alpha,3alpha,4alpha,5beta))-3-((3-(3,4-Dihydroxyphenyl)-1-oxoallyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXY-PHENYL)-ACRYLOYLOXY]-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID

Role

alias

Source

TCMBank

Preferred

Name

(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1S,3R,4R,5R,E)-3-(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(E)-Neochlorogenic Acid

Role

alias

Source

HERB_v2

Preferred

Name

(E)-Neochlorogenic Acid

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)

Role

alias

Source

TCMBank

Preferred

Name

1,3,4-trihydroxy-5-methyl-1-cyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

1,3-caffeoylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

178AQM8R56

Role

alias

Source

itcmdb_public

Preferred

Name

178AQM8R56

Role

alias

Source

HERB_v2

Preferred

Name

1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

202650-88-2

Role

alias

Source

TCMBank

Preferred

Name

25700_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

3-(3,4-Dihydroxycinnamoyl)quinate

Role

alias

Source

TCMBank

Preferred

Name

3-(3,4-Dihydroxycinnamoyl)quinic acid

Role

alias

Source

HERB_v2

Preferred

Name

3-(3,4-Dihydroxycinnamoyl)quinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-(3,4-Dihydroxycinnamoyl)quinic acid

Role

alias

Source

TCMBank

Preferred

Name

3-CQ

Role

alias

Source

TCMBank

Preferred

Name

3-CQA

Role

alias

Source

TCMBank

Preferred

Name

3-Caffeoylquinate

Role

alias

Source

TCMBank

Preferred

Name

3-Caffeoylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

3-Caffeoylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-Caffeoylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid

Role

alias

Source

TCMBank

Preferred

Name

3-O-Caffeoylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

3-O-Caffeoylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

3-O-Caffeoylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-caffeoyl-D-quinic acid

Role

alias

Source

TCMBank

Preferred

Name

3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

3-[3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

3-methyl-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

3-trans-Caffeoylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

318ADP12RI

Role

alias

Source

TCMBank

Preferred

Name

327-97-9

Role

alias

Source

HERB_v2

Preferred

Name

327-97-9

Role

alias

Source

TCMBank

Preferred

Name

327-97-9

Role

alias

Source

itcmdb_public

Preferred

Name

327C979

Role

alias

Source

TCMBank

Preferred

Name

32CF6D13-8F08-485F-B79E-F8A6AC318E07

Role

alias

Source

TCMBank

Preferred

Name

4-o-caffeoyl-d-quinic acide

Role

alias

Source

TCMBank

Preferred

Name

4-prop-1-enylbenzene-1,2-diol

Role

alias

Source

TCMBank

Preferred

Name

5-CQA

Role

alias

Source

TCMBank

Preferred

Name

5-Caffeoylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

5-Caffeoylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

5-Caffeoylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

5-Caffeylquinic acid

Role

alias

Source

itcmdb_public

Preferred

Name

5-Caffeylquinic acid

Role

alias

Source

HERB_v2

Preferred

Name

5-Caffeylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

5-Dicaffeoylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid

Role

alias

Source

TCMBank

Preferred

Name

5-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,4-trihydroxycyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

5-o-caffeoylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

534-61-2

Role

alias

Source

itcmdb_public

Preferred

Name

534-61-2

Role

alias

Source

HERB_v2

Preferred

Name

534-61-2

Role

alias

Source

TCMBank

Preferred

Name

5Z-Caffeoylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

906-33-2

Role

alias

Source

itcmdb_public

Preferred

Name

906-33-2

Role

alias

Source

HERB_v2

Preferred

Name

906-33-2

Role

alias

Source

TCMBank

Preferred

Name

A821421

Role

alias

Source

TCMBank

Preferred

Name

AC-6032

Role

alias

Source

TCMBank

Preferred

Name

AC-6051

Role

alias

Source

TCMBank

Preferred

Name

AC1LX54Y

Role

alias

Source

TCMBank

Preferred

Name

AC1NSTIZ

Role

alias

Source

TCMBank

Preferred

Name

ACT03375

Role

alias

Source

TCMBank

Preferred

Name

ACon1_000392

Role

alias

Source

TCMBank

Preferred

Name

ACon1_000581

Role

alias

Source

TCMBank

Preferred

Name

AIDS-012116

Role

alias

Source

TCMBank

Preferred

Name

AJ-33519

Role

alias

Source

TCMBank

Preferred

Name

AK-49688

Role

alias

Source

TCMBank

Preferred

Name

AKOS015955866

Role

alias

Source

TCMBank

Preferred

Name

AKOS022146313

Role

alias

Source

TCMBank

Preferred

Name

AKOS025402181

Role

alias

Source

TCMBank

Preferred

Name

AKOS032430816

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS032430816

Role

alias

Source

HERB_v2

Preferred

Name

ALBB-030169

Role

alias

Source

TCMBank

Preferred

Name

AS-12284

Role

alias

Source

TCMBank

Preferred

Name

BBL028113

Role

alias

Source

TCMBank

Preferred

Name

BB_NC-1939

Role

alias

Source

TCMBank

Preferred

Name

BC202916

Role

alias

Source

TCMBank

Preferred

Name

BDBM153327

Role

alias

Source

TCMBank

Preferred

Name

BDBM50327036

Role

alias

Source

TCMBank

Preferred

Name

BDBM50540070

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50540070

Role

alias

Source

HERB_v2

Preferred

Name

BG00688012

Role

alias

Source

TCMBank

Preferred

Name

BIB6027

Role

alias

Source

TCMBank

Preferred

Name

BIDD:ER0453

Role

alias

Source

TCMBank

Preferred

Name

BPBio1_000456

Role

alias

Source

TCMBank

Preferred

Name

BPH-1068

Role

alias

Source

TCMBank

Preferred

Name

BRD-K47114202-001-06-2

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_000414

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_003353

Role

alias

Source

TCMBank

Preferred

Name

C00852

Role

alias

Source

TCMBank

Preferred

Name

C12209

Role

alias

Source

TCMBank

Preferred

Name

C3878_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

CC-919

Role

alias

Source

TCMBank

Preferred

Name

CC0158

Role

alias

Source

TCMBank

Preferred

Name

CCG-38471

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 1400

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:16112

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:16384

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:16384

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:16384

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:95271

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL1552319

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL284616

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL366760

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL366760

Role

alias

Source

HERB_v2

Preferred

Name

CHLOROGENIC ACID

Role

alias

Source

HERB_v2

Preferred

Name

CHLOROGENIC ACID

Role

alias

Source

itcmdb_public

Preferred

Name

CP chlorogenic acid

Role

alias

Source

HERB_v2

Preferred

Name

CP chlorogenic acid

Role

alias

Source

TCMBank

Preferred

Name

CP chlorogenic acid

Role

alias

Source

itcmdb_public

Preferred

Name

CS-3766

Role

alias

Source

TCMBank

Preferred

Name

CWVRJTMFETXNAD-DUXPYHPUSA-N

Role

alias

Source

TCMBank

Preferred

Name

CWVRJTMFETXNAD-JUHZACGLSA-N

Role

alias

Source

TCMBank

Preferred

Name

Caffeoyl quinic acid

Role

alias

Source

TCMBank

Preferred

Name

Caffetannic acid

Role

alias

Source

TCMBank

Preferred

Name

Chlorgenic acid

Role

alias

Source

TCMBank

Preferred

Name

Chlorogenate

Role

alias

Source

TCMBank

Preferred

Name

Chlorogenate

Role

alias

Source

HERB_v2

Preferred

Name

Chlorogenate

Role

alias

Source

itcmdb_public

Preferred

Name

Chlorogenic acid (8CI)

Role

alias

Source

TCMBank

Preferred

Name

Chlorogenic acid (constituent of echinacea angustifolia root, echinacea pallida root, echinacea purpurea root and echinacea purpurea aerial parts) [DSC]

Role

alias

Source

TCMBank

Preferred

Name

Chlorogenic acid (constituent of st. john's wort) [DSC]

Role

alias

Source

TCMBank

Preferred

Name

Chlorogenic acid [MI]

Role

alias

Source

TCMBank

Preferred

Name

Chlorogenic acid [WHO-DD]

Role

alias

Source

TCMBank

Preferred

Name

Chlorogenic acid hemihydrate

Role

alias

Source

TCMBank

Preferred

Name

Chlorogenic acid, >=95% (titration)

Role

alias

Source

TCMBank

Preferred

Name

Chlorogenic acid, Chiral

Role

alias

Source

TCMBank

Preferred

Name

Chlorogenic acid, European Pharmacopoeia (EP) Reference Standard

Role

alias

Source

TCMBank

Preferred

Name

Chlorogenic acid, United States Pharmacopeia (USP) Reference Standard

Role

alias

Source

TCMBank

Preferred

Name

Chlorogenic acid, primary pharmaceutical reference standard

Role

alias

Source

TCMBank

Preferred

Name

Chlorogensaure

Role

alias

Source

itcmdb_public

Preferred

Name

Chlorogensaure

Role

alias

Source

HERB_v2

Preferred

Name

Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-

Role

alias

Source

TCMBank

Preferred

Name

Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4S,5R)-

Role

alias

Source

HERB_v2

Preferred

Name

Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4S,5R)-

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1R-(1alpha,3alpha,4alpha,5beta))-

Role

alias

Source

TCMBank

Preferred

Name

Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-

Role

alias

Source

TCMBank

Preferred

Name

Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1S-(1alpha,3beta,4alpha,5alpha)]-

Role

alias

Source

TCMBank

Preferred

Name

D02HCQ

Role

alias

Source

TCMBank

Preferred

Name

D54CAE3D-CDDA-455D-A28E-77FC9EFE4A43

Role

alias

Source

TCMBank

Preferred

Name

DB12029

Role

alias

Source

TCMBank

Preferred

Name

DivK1c_007053

Role

alias

Source

TCMBank

Preferred

Name

EINECS 206-325-6

Role

alias

Source

TCMBank

Preferred

Name

EINECS 208-603-2

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 208-603-2

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 212-997-1

Role

alias

Source

TCMBank

Preferred

Name

HMS1569E16

Role

alias

Source

TCMBank

Preferred

Name

HMS1923C11

Role

alias

Source

TCMBank

Preferred

Name

HMS2096E16

Role

alias

Source

TCMBank

Preferred

Name

HMS2235F03

Role

alias

Source

TCMBank

Preferred

Name

HMS3649E06

Role

alias

Source

TCMBank

Preferred

Name

HY-N0055

Role

alias

Source

TCMBank

Preferred

Name

Heriguard

Role

alias

Source

TCMBank

Preferred

Name

Heriguard

Role

alias

Source

HERB_v2

Preferred

Name

Heriguard

Role

alias

Source

itcmdb_public

Preferred

Name

Hlorogenate

Role

alias

Source

TCMBank

Preferred

Name

Hlorogenic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Hlorogenic acid

Role

alias

Source

HERB_v2

Preferred

Name

Hlorogenic acid

Role

alias

Source

TCMBank

Preferred

Name

Hoodia Chinese Extract

Role

alias

Source

TCMBank

Preferred

Name

I04-11738

Role

alias

Source

TCMBank

Preferred

Name

ISOCHLOROGENIC ACID, TRANS-

Role

alias

Source

itcmdb_public

Preferred

Name

ISOCHLOROGENIC ACID, TRANS-

Role

alias

Source

HERB_v2

Preferred

Name

Isochlorogenic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Isochlorogenic acid

Role

alias

Source

HERB_v2

Preferred

Name

Isochlorogensaure

Role

alias

Source

itcmdb_public

Preferred

Name

Isochlorogensaure

Role

alias

Source

HERB_v2

Preferred

Name

J10338

Role

alias

Source

TCMBank

Preferred

Name

K-7597

Role

alias

Source

TCMBank

Preferred

Name

KBio1_001997

Role

alias

Source

TCMBank

Preferred

Name

KBio2_002354

Role

alias

Source

TCMBank

Preferred

Name

KBio2_004922

Role

alias

Source

TCMBank

Preferred

Name

KBio2_007490

Role

alias

Source

TCMBank

Preferred

Name

KBio3_002855

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_002357

Role

alias

Source

TCMBank

Preferred

Name

LS-1202

Role

alias

Source

TCMBank

Preferred

Name

MCULE-8135887819

Role

alias

Source

TCMBank

Preferred

Name

MFCD00003862

Role

alias

Source

TCMBank

Preferred

Name

MLS002153805

Role

alias

Source

TCMBank

Preferred

Name

MolPort-001-740-212

Role

alias

Source

TCMBank

Preferred

Name

MolPort-001-759-169

Role

alias

Source

TCMBank

Preferred

Name

MolPort-035-394-873

Role

alias

Source

TCMBank

Preferred

Name

NCGC00017241-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00142471-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00168941-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00168941-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00168941-03

Role

alias

Source

TCMBank

Preferred

Name

NSC 407297

Role

alias

Source

HERB_v2

Preferred

Name

NSC-407297

Role

alias

Source

TCMBank

Preferred

Name

NSC-407297

Role

alias

Source

itcmdb_public

Preferred

Name

NSC407296

Role

alias

Source

TCMBank

Preferred

Name

NSC70861

Role

alias

Source

TCMBank

Preferred

Name

Neochlorogenate

Role

alias

Source

HERB_v2

Preferred

Name

Neochlorogenate

Role

alias

Source

itcmdb_public

Preferred

Name

Neochlorogenic acid

Role

alias

Source

HERB_v2

Preferred

Name

Neochlorogenic acid

Role

alias

Source

itcmdb_public

Preferred

Name

O4601UER1Z

Role

alias

Source

itcmdb_public

Preferred

Name

O4601UER1Z

Role

alias

Source

HERB_v2

Preferred

Name

OR1166

Role

alias

Source

TCMBank

Preferred

Name

Prestwick0_000427

Role

alias

Source

TCMBank

Preferred

Name

Prestwick1_000427

Role

alias

Source

TCMBank

Preferred

Name

Prestwick2_000427

Role

alias

Source

TCMBank

Preferred

Name

Prestwick3_000427

Role

alias

Source

TCMBank

Preferred

Name

Prestwick_112

Role

alias

Source

TCMBank

Preferred

Name

PubChem13036

Role

alias

Source

TCMBank

Preferred

Name

Quinic acid, 3-caffeoyl-, E-

Role

alias

Source

TCMBank

Preferred

Name

Quinic acid, 5-caffeoyl-

Role

alias

Source

TCMBank

Preferred

Name

RL03176

Role

alias

Source

TCMBank

Preferred

Name

SC-13943

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL1228850

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL13845477

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL13845477

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL18109183

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL18109183

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL19466

Role

alias

Source

TCMBank

Preferred

Name

SDCCGMLS-0066467.P001

Role

alias

Source

TCMBank

Preferred

Name

SMP1_000066

Role

alias

Source

TCMBank

Preferred

Name

SMR000857273

Role

alias

Source

TCMBank

Preferred

Name

SPBio_001836

Role

alias

Source

TCMBank

Preferred

Name

SPBio_002353

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM210800

Role

alias

Source

TCMBank

Preferred

Name

SR-01000841185

Role

alias

Source

TCMBank

Preferred

Name

SR-01000841185-4

Role

alias

Source

TCMBank

Preferred

Name

SR-01000946600

Role

alias

Source

TCMBank

Preferred

Name

SR-01000946600-1

Role

alias

Source

TCMBank

Preferred

Name

ST2419179

Role

alias

Source

TCMBank

Preferred

Name

STL377917

Role

alias

Source

TCMBank

Preferred

Name

SpecPlus_000957

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_001898

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_001797

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_000733

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_001846

Role

alias

Source

TCMBank

Preferred

Name

TL8001703

Role

alias

Source

TCMBank

Preferred

Name

UNII-178AQM8R56

Role

alias

Source

HERB_v2

Preferred

Name

UNII-178AQM8R56

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-318ADP12RI

Role

alias

Source

TCMBank

Preferred

Name

UNII-O4601UER1Z

Role

alias

Source

HERB_v2

Preferred

Name

UNII-O4601UER1Z

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC2138728

Role

alias

Source

TCMBank

Preferred

Name

ZINC3947476

Role

alias

Source

TCMBank

Preferred

Name

ZX-AT010530

Role

alias

Source

TCMBank

Preferred

Name

[1S-(1alpha,3beta,4alpha,5alpha)]-3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

[1S-(1alpha,3beta,4beta,5alpha)]-3-[[3-(3,4-dihydroxyphenyl)-1-oxoallyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

[1S-(1alpha,3beta,4beta,5alpha)]-3-[[3-(3,4-dihydroxyphenyl)-1-oxoallyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

[3-4] Chlorogenic acid

Role

alias

Source

TCMBank

Preferred

Name

bmse000387

Role

alias

Source

TCMBank

Preferred

Name

chlorogenetic,acid

Role

alias

Source

TCMBank

Preferred

Name

chlorogenic acid

Role

alias

Source

TCMBank

Preferred

Name

chorogenic acid

Role

alias

Source

TCMBank

Preferred

Name

cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-

Role

alias

Source

TCMBank

Preferred

Name

edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

isochlorogenic acid

Role

alias

Source

TCMBank

Preferred

Name

isochlorogenic acid a

Role

alias

Source

TCMBank

Preferred

Name

neochlorogenicacid

Role

alias

Source

TCMBank

Preferred

Name

s2280

Role

alias

Source

TCMBank

Preferred

Name

trans-5-O-Caffeoyl-D-quinate

Role

alias

Source

TCMBank

Preferred

Name

trans-5-O-Caffeoylquinic acid

Role

alias

Source

TCMBank

Preferred

Name

trans-5-O-caffeoyl-D-quinic acid

Role

alias

Source

TCMBank

Preferred

Name

trans-Caffeic acid 5-o-D-quinate

Role

alias

Source

TCMBank

Preferred

Name

trans-Chlorogenic acid

Role

alias

Source

HERB_v2

Preferred

Name

trans-Chlorogenic acid

Role

alias

Source

itcmdb_public

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.发散风寒药(16-16)

Role

level2_name

Source

TCMBank

Preferred

Name

2.清热燥湿药(10-10)

Role

level2_name

Source

TCMBank

Preferred

Name

2.补阳药(22-23)

Role

level2_name

Source

TCMBank

Preferred

Name

3.利水退黄药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and dampness-drying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

water-draining and anti-icteric medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

wind-cold-dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Name

yang-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

ChlorogenicNeochlorogenicacidStock1N-587704-O-Caffeoyl-D-quinic acide5-O-Caffeoylquinic Acid5-O-caffeoyl quinic acidChlorogenic AcidIsochlorogenic AcidNeochlorogenic acidisochlorogenic,acidneo-chlorogenic,acid块茎糙苏淫羊藿积雪草红藤苍耳子茵陈药水苏金银花鞭叶铁线蕨; 向日葵叶; 棠梨; 大车前; 蒙古山萝卜; 沙枣; 向日葵茎髓马钱子鱼腥草黄柏Artemisia scopariaBIAN YE TIE XIAN JUE; XIANG RI KUI YE; TANG LI; DA CHE QIAN; MENG GU SHAN LUO BO; SHA ZAO; XIANG RI KUI JING SUIEpimedium sagittatumKUAI JING CAO SULonicera dasystyla; Lonicera japonica; Lonicera hypoglaucaLonicera japonicaMA QIAN ZIYAO SHUI SUCentella asiaticaEpimedium HerbHouttuynia cordataLonicera confuseMedicinal BetonicaPhellodendron chinenseSargentodoxa cuneataTuberousroot JerusalemsageVirgate wormwood herbWalking Maidenhair ; Sunflower Leaf; BirchIeaf Pear; Rippleseed Plantain; Narrowleaf Scabious; Russianolive; Sunflower StemPithXanthium sibiricum(1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid(1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid(1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid(1R-(1alpha,3alpha,4alpha,5beta))-3-((3-(3,4-Dihydroxyphenyl)-1-oxoallyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXY-PHENYL)-ACRYLOYLOXY]-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexane-1-carboxylic acid(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid(1S,3R,4R,5R,E)-3-(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid(E)-Neochlorogenic Acid1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)1,3,4-trihydroxy-5-methyl-1-cyclohexanecarboxylic acid1,3-caffeoylquinic acid178AQM8R561D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid202650-88-225700_FLUKA3-(3,4-Dihydroxycinnamoyl)quinate3-(3,4-Dihydroxycinnamoyl)quinic acid3-CQ3-CQA3-Caffeoylquinate3-Caffeoylquinic acid3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid3-O-Caffeoylquinic acid3-O-caffeoyl-D-quinic acid3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid3-[3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid3-methyl-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid3-trans-Caffeoylquinic acid3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid3-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid318ADP12RI327-97-9327C97932CF6D13-8F08-485F-B79E-F8A6AC318E074-prop-1-enylbenzene-1,2-diol5-CQA5-Caffeoylquinic acid5-Caffeylquinic acid5-Dicaffeoylquinic acid5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid5-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,3,4-trihydroxycyclohexanecarboxylic acid534-61-25Z-Caffeoylquinic acid906-33-2A821421AC-6032AC-6051AC1LX54YAC1NSTIZACT03375ACon1_000392ACon1_000581AIDS-012116AJ-33519AK-49688AKOS015955866AKOS022146313AKOS025402181AKOS032430816ALBB-030169AS-12284BBL028113BB_NC-1939BC202916BDBM153327BDBM50327036BDBM50540070BG00688012BIB6027BIDD:ER0453BPBio1_000456BPH-1068BRD-K47114202-001-06-2BSPBio_000414BSPBio_003353C00852C12209C3878_SIGMACC-919CC0158CCG-38471CCRIS 1400CHEBI:16112CHEBI:16384CHEBI:95271CHEMBL1552319CHEMBL284616CHEMBL366760CP chlorogenic acidCS-3766CWVRJTMFETXNAD-DUXPYHPUSA-NCWVRJTMFETXNAD-JUHZACGLSA-NCaffeoyl quinic acidCaffetannic acidChlorgenic acidChlorogenateChlorogenic acid (8CI)Chlorogenic acid (constituent of echinacea angustifolia root, echinacea pallida root, echinacea purpurea root and echinacea purpurea aerial parts) [DSC]Chlorogenic acid (constituent of st. john's wort) [DSC]Chlorogenic acid [MI]Chlorogenic acid [WHO-DD]Chlorogenic acid hemihydrateChlorogenic acid, >=95% (titration)Chlorogenic acid, ChiralChlorogenic acid, European Pharmacopoeia (EP) Reference StandardChlorogenic acid, United States Pharmacopeia (USP) Reference StandardChlorogenic acid, primary pharmaceutical reference standardChlorogensaureCyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4S,5R)-Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1R-(1alpha,3alpha,4alpha,5beta))-Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1S-(1alpha,3beta,4alpha,5alpha)]-D02HCQD54CAE3D-CDDA-455D-A28E-77FC9EFE4A43DB12029DivK1c_007053EINECS 206-325-6EINECS 208-603-2EINECS 212-997-1HMS1569E16HMS1923C11HMS2096E16HMS2235F03HMS3649E06HY-N0055HlorogenateHlorogenic acidHoodia Chinese ExtractI04-11738ISOCHLOROGENIC ACID, TRANS-IsochlorogensaureJ10338K-7597KBio1_001997KBio2_002354KBio2_004922KBio2_007490KBio3_002855KBioSS_002357LS-1202MCULE-8135887819MFCD00003862MLS002153805MolPort-001-740-212MolPort-001-759-169MolPort-035-394-873NCGC00017241-02NCGC00142471-01NCGC00168941-01NCGC00168941-02NCGC00168941-03NSC 407297NSC-407297NSC407296NSC70861NeochlorogenateO4601UER1ZOR1166Prestwick0_000427Prestwick1_000427Prestwick2_000427Prestwick3_000427Prestwick_112PubChem13036Quinic acid, 3-caffeoyl-, E-Quinic acid, 5-caffeoyl-RL03176SC-13943SCHEMBL1228850SCHEMBL13845477SCHEMBL18109183SCHEMBL19466SDCCGMLS-0066467.P001SMP1_000066SMR000857273SPBio_001836SPBio_002353SPECTRUM210800SR-01000841185SR-01000841185-4SR-01000946600SR-01000946600-1ST2419179STL377917SpecPlus_000957Spectrum2_001898Spectrum3_001797Spectrum5_000733Spectrum_001846TL8001703UNII-178AQM8R56UNII-318ADP12RIUNII-O4601UER1ZZINC2138728ZINC3947476ZX-AT010530[1S-(1alpha,3beta,4alpha,5alpha)]-3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid[1S-(1alpha,3beta,4beta,5alpha)]-3-[[3-(3,4-dihydroxyphenyl)-1-oxoallyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid[3-4] Chlorogenic acidbmse000387chlorogenetic,acidchorogenic acidcyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acidisochlorogenic acid as2280trans-5-O-Caffeoyl-D-quinatetrans-5-O-Caffeoylquinic acidtrans-5-O-caffeoyl-D-quinic acidtrans-Caffeic acid 5-o-D-quinatetrans-Chlorogenic acid1.解表药(28-28)13.补虚药(60-62)2.清热药(64-64)4.利水渗湿药(27-27)dampness-resolving medicinalexterior-releasing medicinalheat-clearing medicinaltonifying and replenishing medicinal1.发散风寒药(16-16)2.清热燥湿药(10-10)2.补阳药(22-23)3.利水退黄药(5-5)3.清热解毒药(30-30)heat-clearing and dampness-drying medicinalheat-clearing and detoxicating medicinalwater-draining and anti-icteric medicinalwind-cold-dispersingyang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

202650-88-2327-97-9906-33-2

Hit

C0833C1231

Herb

HBIN007329HBIN008367HBIN009283HBIN009284HBIN010756HBIN011483HBIN011841HBIN011971HBIN019313HBIN019314HBIN020362HBIN020363HBIN029163HBIN030579HBIN030580HBIN036584HBIN044965

Npass

NPC142703NPC152942NPC236767NPC278068NPC302857NPC44560NPC81775

Tcmid

1132415355230322312223277237852399324289307103133532580327933377734260343833551371873900839432397514089542999

Tcmsp

MOL001875MOL001955MOL003066MOL003871MOL006370MOL006378MOL006387MOL006407

Sym Map

SMIT00635SMIT00953SMIT01671SMIT01968SMIT02480SMIT02520SMIT02694SMIT04288SMIT05202SMIT05880SMIT08013SMIT08021SMIT18324SMIT18437SMIT18574SMIT25673

Tcm Id

10314104131041410415119141191511916126281262912630126311263212633126341263512636126371263812639126401264112642126431264412645126461264712648126491265012651126521396113962139631396413965139661396713968145051450614507145081450914510145111451214886148871534315344153451534616628166291725917260179521795317954179551795617957179581795917960179611904119042190431978419785209482096321068220322203322034220352203622037220382203922040220412204222043220442204522046220472204822049220502205122052220532205422055220562205722058220592206022061220622206322064220652206622067220682206922070220712207222073220742207522076220772207822079220802208122082238024564245652456624567245682456924570245712457224573245742457524576245772457824579350257587740

Pub Chem

11870310123108291231083017944275280633531583253399195643623770673357308194854309

Tcmbank

TCMBANKIN008420TCMBANKIN013451TCMBANKIN016969TCMBANKIN035931TCMBANKIN041402TCMBANKIN044971TCMBANKIN045104TCMBANKIN047858TCMBANKIN052110TCMBANKIN054570TCMBANKIN054822TCMBANKIN055106TCMBANKIN056735TCMBANKIN057609TCMBANKIN058486

Etcm Ingredient

4-O-Caffeoyl-D-quinic acide5-O-caffeoyl quinic acid5-O-caffeoylquinic acid5-o-caffeoyl,quinic,acidChlorogenic acidHeriguardIsochlorogenic acidNeochlorogenic acidchlorogenicisochlorogenic,acidneo-chlorogenic acidneo-chlorogenic,acid

Itcmdb Generated

ITX-INGREDIENT-046E9BD8FCDDITX-INGREDIENT-0491C6352022ITX-INGREDIENT-13353B5116B5ITX-INGREDIENT-1E9BDD0A8128ITX-INGREDIENT-21888BF0E1F4ITX-INGREDIENT-27F91EC803BAITX-INGREDIENT-28D90C0B5977ITX-INGREDIENT-322032C39A49ITX-INGREDIENT-397D3DBD6707ITX-INGREDIENT-3F06C9C5AFFBITX-INGREDIENT-42656C183A00ITX-INGREDIENT-4528BBD222D0ITX-INGREDIENT-46AE8AA77075ITX-INGREDIENT-474E4885D1DDITX-INGREDIENT-4C2BA7BDD599ITX-INGREDIENT-53E13F7E8311ITX-INGREDIENT-590F81CA4410ITX-INGREDIENT-832046FFB35AITX-INGREDIENT-8D72E946A8C2ITX-INGREDIENT-9604D1341CF7ITX-INGREDIENT-9F57E30E785DITX-INGREDIENT-A73354635809ITX-INGREDIENT-C5C23065A8C9ITX-INGREDIENT-C8DCF4B8E58CITX-INGREDIENT-D15E137EE240ITX-INGREDIENT-D5195D8EE059ITX-INGREDIENT-F87DA4B4C939

Attributes

Merged source attributes and domain-specific metadata.

3.580673.653663.733663.81366

1.630581.920261.965071.99399

1.731642.041462.089472.12151

Bic

0.634430.730730.746730.76273

Cic

0.830190.910190.990191.62877

Phi

5.802958.93528

Sic

0.687340.786770.8040.82122

Log D

-1.82-1.8540.207

Sc 0

2537

Sc 1

2639

Sc 2

3856

Type

Blood ingredientsBlood ingredients,Other ingredients,Metabolic ingredientsOther ingredients

Alog P

-0.341.687

Chi 0

18.775627.3277

Chi 1

11.619711.636617.3737

Chi 2

11.259111.365311.387316.7

In Ch I

InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12+,14+,16+/m0/s1InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12+,14+,16+/m1/s1InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16+/m1/s1InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m0/s1InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m0/s1InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1

Mol Wt

354.311

Pmi X

102.537116.574116.575132.971138.888141.716155.317159.644160.317200.376213.9215.955

Energy

18.2519.0923.3724.5124.6726.1541.6941.7642.0443.3843.4760.15

Sc 3 C

1216

Sc 3 P

464768

Smiles

C1([H])([H])C(O[H])(C(=O)O[H])C([H])([H])[C@]([H])(O[H])C([H])(OC(=O)\C([H])=C([H])\c2c([H])c(O[H])c(O[H])c([H])c2[H])[C@]1([H])O[H]C1([H])([H])[C@@](O[H])(C(O[H])=O)C([H])([H])[C@@]([H])(OC(=O)\C([H])=C([H])/c2c([H])c(O[H])c(O[H])c([H])c2[H])[C@]([H])(O[H])[C@@]1([H])O[H]C1([H])([H])[C@@]([H])(OC(\C([H])=C([H])\c2c([H])c(O[H])c(O[H])c([H])c2[H])=O)[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@]1(C(O[H])=O)O[H]C1([H])([H])[C@](C(O[H])=O)(O[H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C([H])/c2c([H])c([H])c(O[H])c(O[H])c2[H])[C@]([H])(O[H])[C@@]1([H])O[H]C1([H])([H])[C@](C(O[H])=O)(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])OC(=O)\C([H])=C([H])\c2c([H])c([H])c([H])c(O[H])c2O[H]C1([H])([H])[C@](O[H])(C(=O)O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])OC(=O)\C([H])=C([H])\c(c([H])c(O[H])c2O[H])c([H])c2[H]C1([H])([H])[C@](O[H])(C(O[H])=O)C([H])([H])[C@]([H])(OC(\C([H])=C([H])\c2c([H])c([H])c(O[H])c(O[H])c2[H])=O)[C@@]([H])(O[H])[C@]1([H])O[H]C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OCC=CC1=CC(=C(C=C1)O)O.CC1CC(CC(C1O)O)(C(=O)O)Oc1(O[H])c([H])c(\C([H])=C([H])\C(=O)O[C@@]2([H])C([H])([H])[C@@](C(=O)O[H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])c([H])c1O[H]c1(O[H])c([H])c(\C([H])=C([H])\C(=O)O[C@@]2([H])C([H])([H])[C@](O[H])(C(=O)O[H])C([H])([H])[C@@]([H])(O[H])[C@@]2([H])O[H])c([H])c([H])c1O[H]c1(O[H])c([H])c(\C([H])=C([H])\C(=O)O[C@@]2([H])[C@@]([H])(O[H])[C@]([H])(OC(=O)\C([H])=C([H])/c3c([H])c(O[H])c(O[H])c([H])c3[H])C([H])([H])[C@](O[H])(C(=O)O[H])C2([H])[H])c([H])c([H])c1O[H]c1(O[H])c([H])c(\C([H])=C([H])\C(=O)O[C@]([H])(C([H])([H])[C@@]2(C(O[H])=O)O[H])[C@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])c([H])c([H])c1O[H]c1(O[H])c([H])c(\C([H])=C([H])\C(=O)O[C@]2([H])C([H])([H])[C@@](C(O[H])=O)(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]2([H])O[H])c([H])c([H])c1O[H]

Zagreb

128190

37 Flag

Chi 3 C

2.569572.650282.662953.54545

Chi 3 P

13.29728.881259.031389.16266

Chi V 0

12.94119.0915

Chi V 1

10.82967.347887.35387

Chi V 2

5.826565.859745.862668.34922

C Count

1625

Kappa 1

21.301831.5266

Kappa 2

14.06258.79224

Kappa 3

5.258485.48969

Mol Log P

-0.6459000000000001

N Count

O Count

129

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

125.76782.736

Chi 3 Ch

Dipole X

-0.20093-1.81149-2.48564-3.15132-8.39503-8.39521-9.225981.664672.259982.37464.000437.68951

Dipole Y

-0.55372-3.25009-3.25027-3.82154-5.15213-5.86065-6.20265-8.222331.816252.635243.484637.45596

Dipole Z

-1.24928-1.775340.626941.107991.477811.478331.623951.789411.881491.922132.05332.11019

Iac Mean

1.518351.52886

In Ch Ikey

CWVRJTMFETXNAD-BBDSCLQGSA-NCWVRJTMFETXNAD-BMNNCGMMSA-NCWVRJTMFETXNAD-JUHZACGLSA-NCWVRJTMFETXNAD-KJOPMHRFSA-NCWVRJTMFETXNAD-NXLLHMKUSA-NCWVRJTMFETXNAD-PNQZTZQXSA-NCWVRJTMFETXNAD-QZEHQLEWSA-N

Is Chiral

Ob Score

1.7856527211.78610.6495191810.6511.9327351111.932735; 1.785653; 19.612818; 10.64951911.93313.6078652513.91778113.9177810513.91819.6128180819.61325.57761225.5776122925.578

Suppress

Tcm Name

块茎糙苏淫羊藿积雪草红藤苍耳子茵陈药水苏金银花鞭叶铁线蕨; 向日葵叶; 棠梨; 大车前; 蒙古山萝卜; 沙枣; 向日葵茎髓马钱子鱼腥草黄柏

Chi V 3 C

0.980151.001691.003381.26595

Chi V 3 P

3.913783.937793.971375.5954

Es Sum D O

22.77822.91522.9336.225

Es Sum T N

E Adj Equ

342.861576.987

E Adj Mag

474.842762.424

Hba Count

Hbd Count

Iac Total

65.741492.6199

Jurs Rasa

0.357260.358420.36140.362730.36860.376410.378420.39210.394560.399910.45573

Jurs Rncg

0.090630.121170.12160.12161

Jurs Rncs

3.593193.908785.394455.446575.472635.498695.550815.576875.707175.79063

Jurs Rpcg

0.163010.226670.22930.22931

Jurs Rpcs

0.387670.708690.886170.930691.052321.107711.163091.21848

Jurs Rpsa

0.544260.600080.605430.607890.621570.623580.631390.637260.638590.641570.64273

Jurs Sasa

510.647523.545533.169542.34544.115545.335546.332546.672549.618553.237747.794

Jurs Tasa

192.979196.361197.568197.81198.293200.225204.814206.746210.369216.891340.793

Jurs Tpsa

310.422322.8325.45330.566339.301339.586347.525349.104353.257354.944407.001

Num Atoms

2537

Num Bonds

2639

Num Rings

Shadow Xy

135.7286.405288.343689.241789.242290.338190.440590.544390.70290.895991.137592.4172

Shadow Xz

51.924753.052355.282758.713159.639459.755460.288161.77861.779762.634465.948584.5429

Shadow Yz

31.162131.19231.192531.886832.514332.958933.093733.120333.811234.361434.811235.1067

Shadow Nu

2.603872.817942.822562.907442.968233.023213.066193.209523.238423.238493.239074.60409

Tcm Name2

Artemisia scopariaBIAN YE TIE XIAN JUE; XIANG RI KUI YE; TANG LI; DA CHE QIAN; MENG GU SHAN LUO BO; SHA ZAO; XIANG RI KUI JING SUIEpimedium sagittatumKUAI JING CAO SULonicera dasystyla; Lonicera japonica; Lonicera hypoglaucaLonicera japonicaMA QIAN ZIYAO SHUI SU

V Adj Equ

258.347431.675

V Adj Mag

296.423490.261

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/苍耳子/structure/5-O-caffeoylquinic acid.mol2/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium sagittatum/structure/chlorogenic.mol2/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/积雪草/structure/isochlorogenic acid.mol2/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄柏/structure/neo-chlorogenic acid.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/红藤/structure/chlorogenic acid.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera dasystyla/structure/chlorogenic acid.mol2; /TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/chlorogenic acid.mol2; /TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera hypoglauca/structure/chlorogenic acid.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/5-O-caffeoyl quinic acid.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/chlorogenic acid.mol2/TCM_database/2003_3d_all/1073.mol2/TCM_database/2003_3d_all/1360.mol2/TCM_database/2003_3d_all/4368.mol2/TCM_database/2003_3d_all/6186.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia scoparia/structure/chlorogenic acid.mol2

Reference

2, 4, 585, 602, 638, 658, 660, 3764, 4154, 4527, 4641, 4689, 4723, 4895, 5009, 5307, 5375, 5501, 550866, 660900

Chi V 3 Ch

Dipole Mag

10.16943.346784.095074.715335.734076.487397.594617.842847.91128.412539.122749.12293

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

57.02957.05257.45168.305

Es Sum Ss O

10.2374.9084.9224.924

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

19.346128.1461

Kappa 2 Am

11.7467.49886

Kappa 3 Am

4.354464.554547.3004

Num Hdonors

Num Chains

129

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

3.833.8554.1047.492

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-0.308-0.335-0.698-0.946

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.0362.2182.2494.292

Es Sum Dss C

-2.501-2.535-2.59-3.724

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-297.621-299.848-309.553-319.66-325.775-335.691-337.171-340.409-346.253-351.804-451.2

Jurs Dpsa 3

115.129119.893121.28121.726123.846124.586126.897127.218128.772129.299151.575

Jurs Fnsa 1

0.776430.791410.795630.799360.799770.801680.807780.808570.811340.814990.81795

Jurs Fnsa 2

-2.49115-2.5392-2.55273-2.5647-2.57523-2.59172-2.5942-2.60315-2.61485-2.62434-3.42865

Jurs Fnsa 3

-0.18783-0.20589-0.21086-0.2134-0.21345-0.21683-0.21741-0.21809-0.21887-0.21945-0.21965

Jurs Fpsa 1

0.182040.1850.188650.191420.192210.198310.200220.200630.204360.208580.22356

Jurs Fpsa 2

0.230680.234430.239050.242580.243570.254240.256680.258970.264310.283290.3535

Jurs Fpsa 3

0.011210.013850.014160.014240.014260.014590.014610.014650.014860.014910.01517

Jurs Pnsa 1

404.134416.549421.094426.415434.945440.513441.752443.54447.935452.521599.497

Jurs Pnsa 2

-1296.63-1336.47-1351.05-1373.03-1395.49-1413.35-1417.29-1423.07-1437.17-1451.88-2563.92

Jurs Pnsa 3

-107.674-111.661-113.775-113.82-116.137-118.461-118.927-119.645-120.719-121.405-140.456

Jurs Ppsa 1

100.716101.683103.132104.581104.822106.513106.755106.996109.17121.246148.297

Jurs Ppsa 3

11.11966.125217.454037.460477.573197.709147.893577.950177.969948.05268.23122

Jurs Wnsa 1

206.37218.082227.351228.376236.66240.227241.343242.471246.193250.351448.3

Jurs Wnsa 2

-1917.28-662.123-699.7-732.058-732.728-759.306-770.752-774.313-777.951-789.892-803.233

Jurs Wnsa 3

-105.032-54.9837-59.5897-60.5585-60.6616-63.192-64.7188-64.8554-65.4064-66.3496-67.1658

Jurs Wpsa 1

110.89654.390655.720155.886556.017356.379256.918357.135957.163459.400965.7567

Jurs Wpsa 3

3.34643.806383.905894.140054.194664.238794.346294.367014.425854.464128.31517

Num Pi Bonds

Tcm Name En

Centella asiaticaEpimedium HerbHouttuynia cordataLonicera confuseMedicinal BetonicaPhellodendron chinenseSargentodoxa cuneataTuberousroot Jerusalemsage Virgate wormwood herbWalking Maidenhair ; Sunflower Leaf; BirchIeaf Pear; Rippleseed Plantain; Narrowleaf Scabious; Russianolive; Sunflower StemPith Xanthium sibiricum

Level1 Name

1.解表药(28-28)13.补虚药(60-62)2.清热药(64-64)4.利水渗湿药(27-27)

Level2 Name

1.发散风寒药(16-16)2.清热燥湿药(10-10)2.补阳药(22-23)3.利水退黄药(5-5)3.清热解毒药(30-30)

Admet Psa 2 D

168.424215.471

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

-1.153-1.179-1.181-1.362

Es Sum Ss Nh2

Es Sum Sss Ch

-4.496-4.505-4.558-4.795

Es Sum Sss Nh

Es Sum Ssss C

-2.291-2.31-2.323-2.479

Es Sum Ssss N

Nplus O Count

129

Num H Donors

Admet Alog P98

-0.341.687

Admet Ext Ppb

-5.40578-5.87514-6.70039-7.08083

Drug Likeness

0.234

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

1824

Num Ring Bonds

1218

Organic Count

2537

Rad Of Gyration

3.285343.453273.863714.058544.096184.101894.110994.132384.553224.628576.55072

Shadow Xyfrac

0.582350.585680.594310.596550.5990.609220.620790.624290.660670.67886

Shadow Xzfrac

0.601790.632910.633390.635750.636130.638880.639240.6410.642850.646650.65848

Shadow Yzfrac

0.630950.634310.650950.664430.67370.675240.676290.68730.698760.707070.71014

Strain Energy

19.6220.2120.3922.4924.0124.9825.3726.1826.6727.5541.45

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

354.095516.127

Molecular Sasa

515.717709.134

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.502415.271815.701616.587516.851917.142117.283817.380517.691117.691217.849924.683

Shadow Ylength

7.797498.455988.456068.678578.733488.735568.867289.025479.172469.253019.417129.48675

Shadow Zlength

5.336035.3415.361095.419455.462755.462885.562895.569545.574155.588335.668436.13936

Level1 Name En

dampness-resolving medicinalexterior-releasing medicinalheat-clearing medicinaltonifying and replenishing medicinal

Level2 Name En

heat-clearing and dampness-drying medicinalheat-clearing and detoxicating medicinalwater-draining and anti-icteric medicinalwind-cold-dispersingyang-tonifying medicinal

Admet Bbb Level

Isomeric Smiles

C1[C@@H]([C@@H]([C@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC1[C@@H]([C@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC1[C@@H]([C@H]([C@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC1[C@H]([C@@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC1[C@H]([C@@H]([C@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O

Molecular Savol

456.526631.467

Molecule Weight

353.33354.34354.3|354.34516.49

Num Atom Classes

2537

Num Bridge Bonds

Num H Acceptors

129

Num Repeat Units

Admet Ext Cyp2 D6

-6.79227-6.81585-7.10652

Admet Solubility

-1.243-1.259-1.261-4.106

Canonical Smiles

C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O

Minimized Energy

-1.12-1.370.8815.0215.8315.8616.7818.118.72.144.124.28

Molecular Weight

354.100516.130

Molecular Volume

260.67261.36262.05262.73265.13265.48265.82268.56385.87

Molecular Weight

354.309354.31354.31g/mol516.451

Molecule Formula

C16H18O9C16H18O9|C25H24O12

Num Macro Chains

Molecular Formula

C16H18O9C25H24O12

Molecular Formula

C16H18O9C25H24O12

Molecular Formula

C16H18O9

Num Rotatable Bonds

Num Aromatic Bonds

126

Num Aromatic Rings

Num Explicit Atoms

2537

Num Explicit Bonds

2639

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1671.01968.05202.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

289.37357.741

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.719-1.8-1.806-3.851

Admet Ext Hepatotoxic

-4.90481-5.7428-6.38792-6.61985

Admet Unknown Alog P98

Molecular Surface Area

338.21338.25489.17

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

129

Molecular Polar Surface Area

164.75211.27

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.5040.561

Admet Ext Ppb Applicability#Md

15.391817.479217.741917.7742

Fda Maximum Daily Dose (Fdamdd)

0.0100.0320.0390.5490.5580.6390.6940.702

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.696713.146414.1571

Admet Ext Ppb Applicability#Mdpvalue

Molecular Fractional Polar Surface Area

0.4310.487

Admet Ext Hepatotoxic Applicability#Md

10.437112.088612.104812.6387

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.0002150.000621.8e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.0001050.0001120.0317221e-05

Quantitative Estimate Of Drug Likeness（Qed）

0.1560.234