ITCMDBv1
IngredientID 60777

Isochlorogenic acid b

C25H24O12

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 12Ingredient: 1Reference: 2Target: 10Links: 26
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
60777
Core Entity Id
107795
Source Entity Count
1
Preferred Name
Isochlorogenic acid b
Name En
Pubchem Id
10324242
Smiles Canonical
O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C\c1ccc(O)c(O)c1
Molecular Formula
C25H24O12
Molecular Weight
516.4550
Inchikey
UFCLZKMFXSILNL-KDBOUVDRSA-N
Inchi
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/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)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
Cas Id
14534-61-3
Ob Score
1.7090
Mol Logp
1.0296
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
7
Drug Likeness
0.1560
Polar Surface Area
189.0000
Molecular Volume
349.0000
Alogp
1.6870

Names

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

Name
(1S,3S,4R,5S)-3,4-Bis[[(E)-3-(3,4-Dihydroxyphenyl)Acryloyl]Oxy]-1,5-Dihydroxy-Cyclohexane-1-Carboxylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,4-Di-O-Caffeoylquinic,Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,4-Dicaffeoylquinic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4,5 Dicaffeoylquinic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isochlorogenic Acid B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,3S,4R,5S)-3,4-Bis[[(E)-3-(3,4-Dihydroxyphenyl)Acryloyl]Oxy]-1,5-Dihydroxy-Cyclohexane-1-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,3S,4R,5S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-1,5-dihydroxy-cyclohexane-1-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,3S,4R,5S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-1,5-dihydroxy-cyclohexane-1-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s,3s,4r,5s)-3,4-bis[[(e)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-1,5-dihydroxy-cyclohexane-1-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1s,3s,4r,5s)-3,4-bis[[(e)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-1,5-dihydroxy-cyclohexane-1-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-Di-O-Caffeoylquinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4-Di-O-caffeoylquinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-Dicaffeoylquinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4-Dicaffeoylquinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-di-o-caffeoylquinic,acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-di-o-caffeoylquinic,acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-di-o-caffeoylquinic,acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4-dicaffeoyl quinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-dicaffeoylquinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dicaffeoylquinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,5 -di-O-caffeoylquinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,5 Dicaffeoylquinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,5 dicaffeoylquinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,5 dicaffeoylquinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,5-Di-O-Caffeoylquinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,5-Dicaffeoylquinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,5-di-O-caffeoyl quinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,5-di-o-caffeoylquinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,5-di-o-caffeoylquinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,5-dicaffeoyl quinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isochlorogenic Acid B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isochlorogenic Acid C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isochlorogenic acid B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isochlorogenic acid C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isochlorogenic acid b
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isochlorogenic acid b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isochlorogenic acid b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
栀子;塞尔维亚蓍草;粗壮咖啡;小果咖啡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
积雪草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
粗壮咖啡;小果咖啡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU ZHUANG KA FEI;XIAO GUO KA FEI;Artemisia sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera dasystyla; Taraxacum mongolicum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera japonica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZHI ZI;SAI ER WEI YA SHI CAO;CU ZHUANG KA FEI;XIAO GUO KA FEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Cape Jasmine Fruit;Serbian Yarrow;Robust Coffee*;Arabian Coffeetree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Centella asiatica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lonicera confuse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Robust Coffee*;Arabian Coffeetree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,3R,4R,5R)-3,4-bis[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,5-dihydroxy-1-cyclohexanecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-1,5-dihydroxy-cyclohexane-1-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3S,4R,5S)-3,4-bis(((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-1,5-dihydroxycyclohexane-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3S,4R,5S)-3,4-bis(((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-1,5-dihydroxycyclohexane-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3S,4R,5S)-3,4-bis[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,5-dihydroxy-1-cyclohexanecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,3S,4R,5S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexane-1-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,3S,4R,5S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3S,4R,5S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
14534-61-3
Role
alias
Source
TCMBank
Preferred
No
Name
14534-61-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
14534-61-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-DICQA
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-DICQA
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Di-O-Caffeoylquinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Di-O-Caffeoylquinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dicaffeoylquinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-di-O-caffeoylquinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dicaffeoyl quinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-dicaffeoylquinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-Dicaffeoylquinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-Dicaffeoylquinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5-Dicaffeoylquinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-Dicqa
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-Dicqa
Role
alias
Source
HERB_v2
Preferred
No
Name
45777W94HK
Role
alias
Source
itcmdb_public
Preferred
No
Name
45777W94HK
Role
alias
Source
HERB_v2
Preferred
No
Name
57378-72-0
Role
alias
Source
HERB_v2
Preferred
No
Name
57378-72-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
89886-30-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
89886-30-6
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_002212
Role
alias
Source
TCMBank
Preferred
No
Name
C10468
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5995
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5995
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL249448
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL249448
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL453537
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL453537
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexanecarboxylic acid, 3,4-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,5-dihydroxy-, (1S,3R,4R,5R)-
Role
alias
Source
TCMBank
Preferred
No
Name
E57A0DKE0B
Role
alias
Source
itcmdb_public
Preferred
No
Name
E57A0DKE0B
Role
alias
Source
HERB_v2
Preferred
No
Name
Isochlorogenic acid C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isochlorogenic acid C
Role
alias
Source
HERB_v2
Preferred
No
Name
Isochlorogenic acid C(4,5)
Role
alias
Source
HERB_v2
Preferred
No
Name
Isochlorogenic acid C(4,5)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isochlorogenic acid b
Role
alias
Source
HERB_v2
Preferred
No
Name
Isochlorogenic acid b
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD10566623
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD10566623
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-E57A0DKE0B
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-E57A0DKE0B
Role
alias
Source
HERB_v2
Preferred
No
Name
isochlorogenic acid b
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,3S,4R,5S)-3,4-Bis[[(E)-3-(3,4-Dihydroxyphenyl)Acryloyl]Oxy]-1,5-Dihydroxy-Cyclohexane-1-Carboxylic Acid3,4-Di-O-Caffeoylquinic,Acid3,4-Dicaffeoylquinic Acid4,5 Dicaffeoylquinic Acid3,4-Di-O-Caffeoylquinic Acid3,4-dicaffeoyl quinic acid4,5 -di-O-caffeoylquinic acid4,5-Di-O-Caffeoylquinic Acid4,5-Dicaffeoylquinic Acid4,5-di-O-caffeoyl quinic acid4,5-dicaffeoyl quinic acidIsochlorogenic Acid C栀子;塞尔维亚蓍草;粗壮咖啡;小果咖啡积雪草粗壮咖啡;小果咖啡金银花青蒿CU ZHUANG KA FEI;XIAO GUO KA FEI;Artemisia spLonicera dasystyla; Taraxacum mongolicumLonicera japonicaZHI ZI;SAI ER WEI YA SHI CAO;CU ZHUANG KA FEI;XIAO GUO KA FEIArtemisia annuaCape Jasmine Fruit;Serbian Yarrow;Robust Coffee*;Arabian CoffeetreeCentella asiaticaLonicera confuseRobust Coffee*;Arabian Coffeetree(1S,3R,4R,5R)-3,4-bis[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,5-dihydroxy-1-cyclohexanecarboxylic acid(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-1,5-dihydroxy-cyclohexane-1-carboxylic acid(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid(1S,3S,4R,5S)-3,4-bis(((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-1,5-dihydroxycyclohexane-1-carboxylic acid(1S,3S,4R,5S)-3,4-bis[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,5-dihydroxy-1-cyclohexanecarboxylic acid(1S,3S,4R,5S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexane-1-carboxylic acid(1S,3S,4R,5S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid14534-61-33,4-DICQA4,5-Dicqa45777W94HK57378-72-089886-30-6ACon1_002212C10468CHEBI:5995CHEMBL249448CHEMBL453537Cyclohexanecarboxylic acid, 3,4-bis((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,5-dihydroxy-, (1S,3R,4R,5R)-E57A0DKE0BIsochlorogenic acid C(4,5)MFCD10566623UNII-E57A0DKE0B2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)3.清热解毒药(30-30)5.清虚热药(5-5)deficiency heatclearing medicinalheat-clearing and dampness-drying medicinalheat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
14534-61-332451-88-057378-72-0
Herb
HBIN003252HBIN007333HBIN007461HBIN009999HBIN010033HBIN030582
Npass
NPC206095NPC224389NPC297517
Tcmid
3090431335352434093441066410674106842170421715413
Tcmsp
MOL001877MOL001878MOL003067MOL003068MOL003118MOL006501MOL007244MOL007304MOL007305MOL008135
Sym Map
SMIT00887SMIT00888SMIT04227SMIT04228SMIT05203SMIT05204SMIT05251SMIT08767SMIT21439
Tcm Id
214048276
Pub Chem
103242421293168551347699831377045171388734415394638027785281780592707663254216474309
Tcmbank
TCMBANKIN008355TCMBANKIN009568TCMBANKIN014328TCMBANKIN018824TCMBANKIN021939TCMBANKIN027829TCMBANKIN032276TCMBANKIN047372TCMBANKIN055091TCMBANKIN055699TCMBANKIN056161TCMBANKIN056214
Etcm Ingredient
(1S,3S,4R,5S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]-1,5-dihydroxy-cyclohexane-1-carboxylic acid3,4-Dicaffeoylquinic acid3,4-di-O-caffeoyl quinic acid3,4-di-O-caffeoylquinic acid3,4-di-o-caffeoyl,quinic,acid3,4-di-o-caffeoylquinic,acid3,4-dicaffeoyl quinic acid4,5 -di-O-caffeoylquinic acid4,5-dicaffeoyl quinic acidIsochlorogenic acid CIsochlorogenic acid b
Itcmdb Generated
ITX-INGREDIENT-032102314E0EITX-INGREDIENT-036609AD8F28ITX-INGREDIENT-0CBEF4E6B157ITX-INGREDIENT-5DA4ED73C4A9ITX-INGREDIENT-615437869394ITX-INGREDIENT-6AF16745B85CITX-INGREDIENT-759B7679D4F4ITX-INGREDIENT-87E98CAEBB81ITX-INGREDIENT-892299C006F4ITX-INGREDIENT-9FD449905669ITX-INGREDIENT-A60BD13B85D8ITX-INGREDIENT-B6491CD349A1ITX-INGREDIENT-BCC2234EA0A3ITX-INGREDIENT-C50CF3A14776ITX-INGREDIENT-CC87D458BC5DITX-INGREDIENT-D4F468D34F7CITX-INGREDIENT-E00FA277BD2BITX-INGREDIENT-E92C6BBF717DITX-INGREDIENT-FED96DF9506C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.63473
Jx
1.674461.68074
Jy
1.775791.77783
Bic
0.64401
Cic
1.57472
Phi
8.935288.99229
Sic
0.69771
Log D
0.2070.591
Sc 0
37
Sc 1
39
Sc 2
56
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
1.68722.071
Chi 0
27.3277
Chi 1
17.3737
Chi 2
16.7219
In Ch I
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m0/s1InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
Mol Wt
516.4550000000003
Pmi X
1102.441117.221117.251144.52309.928466.563
Energy
41.4757.257.4960.3560.467.91
Sc 3 C
16
Sc 3 P
68
Smiles
C1([H])([H])[C@@](O[H])(C(=O)O[H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C([H])/c2c([H])c(O[H])c(O[H])c([H])c2[H])[C@@](OC(=O)\C([H])=C([H])/c3c([H])c(O[H])c(O[H])c([H])c3[H])([H])[C@@]1(O[H])[H]C1([H])([H])[C@@](O[H])(C(=O)O[H])C([H])([H])[C@]([H])(OOc(c([H])c2\C([H])=C([H])\C(C([H])([H])[H])=O)c(O[H])c([H])c2[H])[C@]([H])(OOc(c([H])c3\C([H])=C([H])\C(C([H])([H])[H])=O)c(O[H])c([H])c3[H])[C@ @]1([H])O[H]C1([H])([H])[C@](C(O[H])=O)(O[H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C([H])\c(c([H])c(O[H])c2O[H])c([H])c2[H])[C@]([H])(OC(=O)\C([H])=C([H])\c(c([H])c(O[H])c3O[H])c([H])c3[H])[C@]1([H])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(O[H])c(O[H])c([H])c2[H])[C@]([H])(OC(=O)\C([H])=C([H])\c3c([H])c(O[H])c(O[H])c([H])c3[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])(OC(=O)\C([H])=C([H])\c(c([H])c(O[H])c2O[H])c([H])c2[H])[C@]1([H])OC(=O)\C([H])=C([H])\c(c([H])c(O[H])c3O[H])c([H])c3[H]C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O[C@]1([H])(O[H])[C@@]([H])(OC(=O)\C([H])=C([H])\c(c([H])c([H])c(O[H])c2O[H])c2[H])[C@@]([H])(OC(=O)\C([H])=C([H])\c(c([H])c([H])c(O[H])c3O[H])c3[H])C([H])([H])[C@@](C(O[H])=O)(O[H])C1([H])[H]c1(O[H])c([H])c(\C([H])=C([H])\C(=O)O[C@]2([H])[C@]([H])(O[H])C([H])([H])[C@](C(=O)O[H])(O[H])C([H])([H])[C@@]2([H])OC(=C([H])[H])\C([H])=C([H])\c3c([H])c([H])c(O[H])c(O[H])c3[H])c([H])c([H])c1O[H]
Zagreb
190
37 Flag
37
Chi 3 C
3.55812
Chi 3 P
13.1757
Chi V 0
19.091519.3904
Chi V 1
10.829610.979
Chi V 2
8.352148.49942
C Count
2527
Kappa 1
31.5266
Kappa 2
14.0625
Kappa 3
9
Mol Log P
1.029599999999999
N Count
0
O Count
12
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2v2
Alog P Mr
125.767130.3
Chi 3 Ch
0
Dipole X
-1.63601-3.07879-7.13233-7.15018.528448.52855
Dipole Y
-12.7597-12.7598-13.14513.23682.990713.38914
Dipole Z
-0.54206-3.077840.227770.480890.869190.86941
Iac Mean
1.493521.51835
In Ch Ikey
UFCLZKMFXSILNL-KDBOUVDRSA-NUFCLZKMFXSILNL-PSEXTPKNSA-NUFCLZKMFXSILNL-RVXRWRFUSA-N
Is Chiral
0
Ob Score
1.7091.7090781.7090784571.7311.7311391.7311392371.7557957761.7781.7780911.7780910671.778091067;1.7557957763.6113.6113035933.611304
Suppress
0
Tcm Name
栀子;塞尔维亚蓍草;粗壮咖啡;小果咖啡积雪草粗壮咖啡;小果咖啡金银花金银花; 蒲公英青蒿
Chi V 3 C
1.267631.30285
Chi V 3 P
5.571895.65692
Es Sum D O
24.0436.31
Es Sum T N
0
E Adj Equ
576.987
E Adj Mag
762.424
Hba Count
45
Hbd Count
5
Iac Total
92.619994.092
Jurs Rasa
0.444080.444660.446210.448750.498870.50855
Jurs Rncg
0.091220.09393
Jurs Rncs
0.84062.873683.059554.222564.30076
Jurs Rpcg
0.1630.18742
Jurs Rpcs
0.633740.748030.7874
Jurs Rpsa
0.491440.501120.551240.553780.555330.55591
Jurs Sasa
699.589739.459750.756752.957753.27754.45
Jurs Tasa
334.514334.997335.48337.895349.005376.056
Jurs Tpsa
350.584363.403415.062415.759418.756418.97
Num Atoms
37
Num Bonds
39
Num Rings
3
Shadow Xy
131.836132.794132.809135.682136.355136.413
Shadow Xz
62.55962.577365.467766.051776.629379.5315
Shadow Yz
39.299643.66157.82557.901363.359463.3745
Shadow Nu
2.825562.82672.98673.065283.511793.86715
Tcm Name2
CU ZHUANG KA FEI;XIAO GUO KA FEI;Artemisia spLonicera dasystyla; Taraxacum mongolicumLonicera japonicaZHI ZI;SAI ER WEI YA SHI CAO;CU ZHUANG KA FEI;XIAO GUO KA FEI
V Adj Equ
431.675
V Adj Mag
490.261
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/积雪草/structure/3,4-di-o-caffeoylquinic acid.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera dasystyla/structure/3,4-di-O-caffeoyl quinic acid.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/4,5-di-O-caffeoyl quinic acid.mol2/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/3,4-dicaffeoylquinic acid.mol2/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/4,5-dicaffeoylquinic acid.mol2/TCM_database/2003_3d_all/2257.mol2/TCM_database/2003_3d_all/4369.mol2
Reference
2, 626, 658, 1034, 1573, 1574, 1575, 1576, 2545658
Chi V 3 Ch
0
Dipole Mag
13.348613.502715.37217.765278.47522
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
68.00568.386
Es Sum Ss O
10.40810.964
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
28.146128.2151
Kappa 2 Am
11.74611.7921
Kappa 3 Am
7.30047.33373
Num Hdonors
7
Num Chains
12
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
23
Es Count T N
0
Es Sum Aa Ch
7.57.898
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.556-0.952
Es Sum Aas N
0
Es Sum D Ch2
03.696
Es Sum Dds N
0
Es Sum Ds Ch
4.3165.123
Es Sum Dss C
-2.542-3.705
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-390.435-471.069-476.168-480.828-481.51-481.525
Jurs Dpsa 3
130.254142.462153.963154.085154.906155.293
Jurs Fnsa 1
0.779040.813720.816190.819120.819160.82558
Jurs Fnsa 2
-3.33176-3.42908-3.48009-3.49065-3.50315-3.50331
Jurs Fnsa 3
-0.17188-0.17963-0.19102-0.19119-0.19173-0.1926
Jurs Fpsa 1
0.174410.180830.180870.18380.186270.22095
Jurs Fpsa 2
0.270410.322370.322440.327650.332050.39388
Jurs Fpsa 3
0.013030.013210.013220.0140.014250.01431
Jurs Pnsa 1
545.012610.484610.912614.563617.049617.988
Jurs Pnsa 2
-2330.86-2535.66-2612.69-2628.3-2638.94-2642.95
Jurs Pnsa 3
-120.239-132.823-144.01-144.108-144.358-144.594
Jurs Ppsa 1
128.975136.221136.462138.395139.844154.577
Jurs Ppsa 3
10.015210.548510.69839.638289.952339.97665
Jurs Wnsa 1
381.285451.429458.646462.739464.804466.241
Jurs Wnsa 2
-1630.64-1875.02-1961.5-1979-1987.83-1993.97
Jurs Wnsa 3
-108.479-108.555-108.695-108.722-84.1181-98.2176
Jurs Wpsa 1
102.611102.954104.205104.988108.1495.3718
Jurs Wpsa 3
7.006497.127127.496797.526897.942538.03182
Num Pi Bonds
0
Tcm Name En
Artemisia annuaCape Jasmine Fruit;Serbian Yarrow;Robust Coffee*;Arabian CoffeetreeCentella asiaticaLonicera confuseLonicera confuse; DandelionRobust Coffee*;Arabian Coffeetree
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)3.清热解毒药(30-30)5.清虚热药(5-5)
Admet Psa 2 D
198.17215.471
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
7
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.149-1.39
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.266-4.787
Es Sum Sss Nh
0
Es Sum Ssss C
-2.349-2.46
Es Sum Ssss N
0
Nplus O Count
1112
Num H Donors
57
Admet Alog P98
1.6872.071
Admet Ext Ppb
-4.94202-5.36639
Drug Likeness
0.156
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
01
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
3
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
11
Num Fragments
1
Num Hydrogens
2426
Num Ring Bonds
18
Organic Count
37
Rad Of Gyration
4.192344.690314.745454.755464.755595.82145
Shadow Xyfrac
0.470640.472960.476160.537740.64975
Shadow Xzfrac
0.621480.629760.630940.645830.65415
Shadow Yzfrac
0.606090.612340.625880.626270.665870.68018
Strain Energy
37.0441.4742.4542.4842.6843.14
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
514.148516.127
Molecular Sasa
709.134718.355
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.60116.602717.477417.969420.282522.0786
Shadow Ylength
10.003811.484816.129716.303716.912616.9128
Shadow Zlength
5.709245.775525.851745.862245.983215.98558
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinalheat-clearing and dampness-drying medicinalheat-clearing and detoxicating medicinal
Admet Bbb Level
4
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)OC(=O)/C=C/C3=CC(=C(C=C3)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)OC(=O)/C=C/C3=CC(=C(C=C3)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)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
Molecular Savol
631.467637.72
Molecule Weight
515.48516.49544.55
Num Atom Classes
37
Num Bridge Bonds
0
Num H Acceptors
1112
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.81585-7.09686
Admet Solubility
-3.899-4.173
Canonical Smiles
C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O
Herb Alias Names
3,4-dicaffeoyl quinic acid4,5-Dicaffeoylquinic acid(1S,3S,4R,5S)-3,4-bis(((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-1,5-dihydroxycyclohexane-1-carboxylic acid(1S,3S,4R,5S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acidCHEMBL453537(1S,3S,4R,5S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxy-cyclohexanecarboxylic acid
Minimized Energy
14.7514.8117.2617.8726.444.43
Molecular Weight
514.150516.130544.160
Molecular Volume
349381.07383.13383.47385.18387.58388.61
Molecular Weight
514.478516.45516.451516.49544.55545
Molecule Formula
C25H24O12
Num Macro Chains
0
Molecular Formula
C25H24O12C26H26O11C27H28O12
Molecular Formula
C25H24O12C26H26O11C27H28O12
Molecular Formula
C25H24O12
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
37
Num Explicit Bonds
39
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
119
Molecular Polar Sasa
330.902357.741
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.847-4.332
Admet Ext Hepatotoxic
-5.50443-6.42061
Admet Unknown Alog P98
0
Molecular Surface Area
489.17496.87
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
23
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1112
Molecular Polar Surface Area
189194.2211.27
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.460.504
Admet Ext Ppb Applicability#Md
15.753515.89
Fda Maximum Daily Dose (Fdamdd)
0.0760.0910.0920.1780.8700.8940.9160.947
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.400713.1464
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.390.431
Admet Ext Hepatotoxic Applicability#Md
10.380310.4303
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0002150.001218
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0322940.036742
Quantitative Estimate Of Drug Likeness（Qed）
0.0900.1560.158