IngredientID 31839

Rheochrysin

C17H14O5

Relationship Network

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Herb: 12Ingredient: 1Target: 14Links: 26

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31839
Core Entity Id: 38580
Source Entity Count: 1
Preferred Name: Rheochrysin
Name En
Pubchem Id: 168938
Smiles Canonical: CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC)O
Molecular Formula: C17H14O5
Molecular Weight: 298.2940
Inchikey: LHWONDXFTUKXDH-BFTLVBKUSA-N
Inchi: InChI=1S/C17H14O5/c1-7-4-9-13(11(18)5-7)17(21)14-10(16(9)20)6-12(22-3)8(2)15(14)19/h4-6,18-19H,1-3H3
Isomeric Smiles: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)C)O
Cas Id: 1329-27-7
Ob Score: 18.3120
Mol Logp: -0.3367
Num H Donors: 2
Num H Acceptors: 10
Num Rotatable Bonds: 1
Drug Likeness: 0.1380
Polar Surface Area: 162.9800
Molecular Volume: 341.2800
Alogp: 0.8640

Names

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

Name

1,8-Dihydroxy-3-Methoxy-2,6-Dimethyl-9,10-Anthraquinone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Physcion-8-O-Beta-D-Glucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

1,8-Dihydroxy-3-Methoxy-2,6-Dimethyl-9,10-Anthraquinone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1,8-dihydroxy-3-methoxy-2,6-dimethyl-9,10-anthraquinone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,8-dihydroxy-3-methoxy-2,6-dimethyl-9,10-anthraquinone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1,8-dihydroxy-3-methoxy-2,6-dimethyl-9,10-anthraquinone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1,8-dihydroxy-3-methoxy-2,6-dimethyl-9,10-anthraquinone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Anthraglycoside A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Anthraglycoside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Anthraglycoside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Anthraglycoside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Anthraglycoside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Physcion 1-O-Beta-D-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Physcion 1-o-beta-d-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Physcion 1-o-beta-d-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Physcion-8-O-Beta-D-Gentiobioside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Physcion-8-O-Beta-D-Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Physcion-8-O-Beta-D-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Physcion-8-O-beta-D-gentiobioside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Physcion-8-O-beta-D-gentiobioside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Physcion-8-O-beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Physcion-8-O-Β-D-Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Physcion-8-O-β-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Physcion-8-o-beta-d-gentiobioside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Physcion-8-o-beta-d-gentiobioside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Physcion-8-o-beta-d-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Physcion-8-o-beta-d-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Physciondiglucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Physciondiglucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Physciondiglucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Physciondiglucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Physciondiglucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Rheochrysin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Rheochrysin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Rheochrysin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Rheochrysin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Rheochrysin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

physcion 1-o-beta-d-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

physcion-8-o-beta-d-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

掌叶大黄

Role

TCM_name

Source

TCMBank

Preferred

Name

枸杞子;挂金灯根;掌叶大黄;苦蘵;宁夏枸杞子

Role

TCM_name

Source

TCMBank

Preferred

Name

虎杖

Role

TCM_name

Source

TCMBank

Preferred

Name

GOU QI ZI;GUA JIN DENG GEN;ZHANG YE DA HUANG;KU ZHI;NING XIA GOU QI ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

HU ZHANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

ZHANG YE DA HUANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese WoIfberry Fruit;Franchet. Groundcherry Root;Sorrel Rhubarb;Downy Groundcherry;Barbary WoIfberry Fruit

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Japanese Fleeceflower

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Sorrel Rhubarb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1,8-dihydroxy-3-methoxy-2,6-dimethylanthracene-9,10-dione

Role

alias

Source

TCMBank

Preferred

Name

1-Hydroxy-6-methoxy-3-methyl-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)anthracene-9,10-dione

Role

alias

Source

itcmdb_public

Preferred

Name

1-Hydroxy-6-methoxy-3-methyl-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)anthracene-9,10-dione

Role

alias

Source

HERB_v2

Preferred

Name

1-hydroxy-3-methoxy-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Role

alias

Source

itcmdb_public

Preferred

Name

1-hydroxy-3-methoxy-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Role

alias

Source

HERB_v2

Preferred

Name

1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Role

alias

Source

itcmdb_public

Preferred

Name

1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Role

alias

Source

HERB_v2

Preferred

Name

1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

Role

alias

Source

itcmdb_public

Preferred

Name

1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

Role

alias

Source

HERB_v2

Preferred

Name

1329-27-7

Role

alias

Source

itcmdb_public

Preferred

Name

1329-27-7

Role

alias

Source

HERB_v2

Preferred

Name

23451-01-6

Role

alias

Source

itcmdb_public

Preferred

Name

23451-01-6

Role

alias

Source

HERB_v2

Preferred

Name

26296-54-8

Role

alias

Source

itcmdb_public

Preferred

Name

26296-54-8

Role

alias

Source

HERB_v2

Preferred

Name

84268-38-2

Role

alias

Source

itcmdb_public

Preferred

Name

84268-38-2

Role

alias

Source

HERB_v2

Preferred

Name

9,10-Anthracenedione, 1-(beta-D-glucopyranosyloxy)-8-hydroxy-6-methoxy-3-methyl-

Role

alias

Source

itcmdb_public

Preferred

Name

9,10-Anthracenedione, 1-(beta-D-glucopyranosyloxy)-8-hydroxy-6-methoxy-3-methyl-

Role

alias

Source

HERB_v2

Preferred

Name

A-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

A-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

A-gentiobioside

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:27598

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:27598

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:8185

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:8185

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL3634702

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL3634702

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL452795

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL452795

Role

alias

Source

itcmdb_public

Preferred

Name

PHYSCION-8-O-BETA-GENTIOBIOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

PHYSCION-8-O-BETA-GENTIOBIOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

Physcion 1-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Physcion 1-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Physcion 8-O-

Role

alias

Source

HERB_v2

Preferred

Name

Physcion 8-O-beta-D-gentiobioside

Role

alias

Source

HERB_v2

Preferred

Name

Physcion 8-O-beta-D-gentiobioside

Role

alias

Source

itcmdb_public

Preferred

Name

Physcion 8-O-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Physcion 8-O-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Physcion 8-O-beta-D-monoglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Physcion 8-O-beta-D-monoglucoside

Role

alias

Source

HERB_v2

Preferred

Name

Physcion 8-O-|A-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Physcion 8-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Physcion 8-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Physcion 8-gentiobioside

Role

alias

Source

itcmdb_public

Preferred

Name

Physcion 8-gentiobioside

Role

alias

Source

HERB_v2

Preferred

Name

Physcion 8-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Physcion 8-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Physcion diglucoside

Role

alias

Source

HERB_v2

Preferred

Name

Physcion diglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Physcion-1-O-beta-D-Glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Physcion-1-O-beta-D-Glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Physcion-8-O-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Physcion-8-O-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Physcion-8-O-|A-gentiobioside

Role

alias

Source

itcmdb_public

Preferred

Name

Physion 8-O-

Role

alias

Source

HERB_v2

Preferred

Name

Physion 8-O-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Physion 8-O-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Physion 8-O-|A-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Rheochrysin

Role

alias

Source

itcmdb_public

Preferred

Name

Rheochrysin

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL16226916

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL16226916

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL4743854

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL4743854

Role

alias

Source

HERB_v2

Preferred

Name

Physcion-8-ο-beta-d-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

physcion-8-beta-D-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

physcion-8-beta-d-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Polygonum cuspidatum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.清热燥湿药(10-10)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and dampness-drying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1,8-Dihydroxy-3-Methoxy-2,6-Dimethyl-9,10-AnthraquinonePhyscion-8-O-Beta-D-GlucosideAnthraglycoside APhyscion 1-O-Beta-D-GlucosidePhyscion-8-O-Beta-D-GentiobiosidePhyscion-8-O-Beta-D-GlucopyranosidePhyscion-8-O-Β-D-GlucopyranosidePhysciondiglucoside掌叶大黄枸杞子;挂金灯根;掌叶大黄;苦蘵;宁夏枸杞子虎杖GOU QI ZI;GUA JIN DENG GEN;ZHANG YE DA HUANG;KU ZHI;NING XIA GOU QI ZIHU ZHANGZHANG YE DA HUANGChinese WoIfberry Fruit;Franchet. Groundcherry Root;Sorrel Rhubarb;Downy Groundcherry;Barbary WoIfberry FruitJapanese FleeceflowerSorrel Rhubarb1,8-dihydroxy-3-methoxy-2,6-dimethylanthracene-9,10-dione1-Hydroxy-6-methoxy-3-methyl-8-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)anthracene-9,10-dione1-hydroxy-3-methoxy-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione1329-27-723451-01-626296-54-884268-38-29,10-Anthracenedione, 1-(beta-D-glucopyranosyloxy)-8-hydroxy-6-methoxy-3-methyl-A-D-glucopyranosideA-D-glucosideA-gentiobiosideCHEBI:27598CHEBI:8185CHEMBL3634702CHEMBL452795PHYSCION-8-O-BETA-GENTIOBIOSIDEPhyscion 1-glucosidePhyscion 8-O-Physcion 8-O-beta-D-gentiobiosidePhyscion 8-O-beta-D-glucopyranosidePhyscion 8-O-beta-D-monoglucosidePhyscion 8-O-|A-D-glucopyranosidePhyscion 8-beta-D-glucosidePhyscion 8-gentiobiosidePhyscion 8-glucosidePhyscion diglucosidePhyscion-1-O-beta-D-GlucopyranosidePhyscion-8-O-|A-gentiobiosidePhysion 8-O-Physion 8-O-beta-D-glucosidePhysion 8-O-|A-D-glucosideSCHEMBL16226916SCHEMBL4743854Physcion-8-ο-beta-d-glucosidephyscion-8-beta-D-glucosidePolygonum cuspidatum2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

1329-27-784268-38-2

Herb

HBIN002114HBIN016286HBIN039758HBIN039759HBIN039760HBIN039761HBIN039762HBIN039768HBIN042212HBIN039764

Npass

NPC232189NPC30432NPC46958NPC76128

Tcmid

1362172351723617237245442504531800318023622440179

Tcmsp

MOL002256MOL002257MOL002259MOL002366MOL006468MOL009665

Sym Map

SMIT04534SMIT04535SMIT04537SMIT04621SMIT08078SMIT10760SMIT14320SMIT17207SMIT17208SMIT17209SMIT19433SMIT19435SMIT26117SMIT26118

Tcm Id

17751776

Pub Chem

168938217707564427625319323532054373981703

Tcmbank

TCMBANKIN032488TCMBANKIN032984TCMBANKIN040205TCMBANKIN051160TCMBANKIN056949TCMBANKIN056950TCMBANKIN059851TCMBANKIN059931TCMBANKIN059935TCMBANKIN054363

Etcm Ingredient

1,8-dihydroxy-3-methoxy-2,6-dimethyl-9,10-anthraquinoneAnthraglycoside APhyscion-8-O-beta-D-gentiobiosidePhyscion-8-O-beta-D-glucopyranosidePhysciondiglucosideRheochrysinphyscion-8-beta-d-glucoside

Itcmdb Generated

ITX-INGREDIENT-091F3A385473ITX-INGREDIENT-0DADC28A7566ITX-INGREDIENT-166529E443B3ITX-INGREDIENT-2A2456762846ITX-INGREDIENT-480B7E9D9F97ITX-INGREDIENT-54E2C0124FAAITX-INGREDIENT-646C9E69AD82ITX-INGREDIENT-7008B35D578FITX-INGREDIENT-97B89E95EF80ITX-INGREDIENT-A0FBA4275AFDITX-INGREDIENT-C9AE2D90C5EDITX-INGREDIENT-CA87C4CDF1C1ITX-INGREDIENT-CDCACBA350F4ITX-INGREDIENT-E43B7E4C4B7CITX-INGREDIENT-EAC01D45C96AITX-INGREDIENT-2CC84E38DEE5ITX-INGREDIENT-E84523A7CE8D

Attributes

Merged source attributes and domain-specific metadata.

4.01531

1.71612

1.8155

Bic

0.73997

Cic

0.98468

Phi

5.96481

Sic

0.80306

Log D

0.46

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

0.864

Chi 0

23.3171

Chi 1

15.1711

Chi 2

14.2374

In Ch I

InChI=1S/C17H14O5/c1-7-4-9-13(11(18)5-7)17(21)14-10(16(9)20)6-12(22-3)8(2)15(14)19/h4-6,18-19H,1-3H3InChI=1S/C22H22O10/c1-8-3-10-15(12(24)4-8)19(27)16-11(17(10)25)5-9(30-2)6-13(16)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1InChI=1S/C28H32O15/c1-9-3-11-17(13(30)4-9)22(34)18-12(19(11)31)5-10(39-2)6-14(18)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3/t15-,16-,20-,21-,23+,24+,25-,26-,27-,28-/m1/s1InChI=1S/C28H32O15/c1-9-3-11-18(22(34)17-12(19(11)31)5-10(39-2)6-13(17)30)14(4-9)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3/t15-,16-,20-,21-,23+,24+,25-,26-,27-,28-/m1/s1

Mol Wt

298.294446.4080000000001446.4080000000002608.5490000000003608.5490000000004

Pmi X

263.315

Cas Id

1329-27-7

Energy

27.05

Sc 3 C

Sc 3 P

Smiles

CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC)OCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)OCCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OCCC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)OCc1(C([H])([H])[H])c([H])c(C(=O)c(c([H])c(OC([H])([H])[H])c([H])c2O[H])c2C3=O)c3c(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O [H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5)O4)c1[H]c1(OC([H])([H])[H])c([H])c(C(=O)c(c([H])c(C([H])([H])[H])c([H])c2O[C@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)c2C4=O)c4c(O[H])c1[H]c1([H])c(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)O2)c(C(=O)c(c(O[H])c([H ])c(C([H])([H])[H])c4[H])c4C5=O)c5c([H])c1OC([H])([H])[H]

Zagreb

176

37 Flag

Chi 3 C

2.68513

Chi 3 P

12.9039

Chi V 0

17.1806

Chi V 1

9.79726

Chi V 2

7.72807

C Count

Kappa 1

25.1037

Kappa 2

9.93236

Kappa 3

4.51869

Mol Log P

-0.3366800000000003-0.3366800000000005-2.512479999999997-2.5124799999999982.49864

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1v1,v2v2

Alog P Mr

108.474

Chi 3 Ch

Dipole X

8.36332

Dipole Y

-3.62199

Dipole Z

-1.3582

Iac Mean

1.5061

In Ch Ikey

LHWONDXFTUKXDH-BFTLVBKUSA-NPOMKXWCJRHNLRP-DQMLXFRHSA-NWLXGUTUUWXVZNM-DQMLXFRHSA-NXNUGMXPCSPSWTH-UHFFFAOYSA-NYMXXCMGLMRYEQD-BFTLVBKUSA-N

Is Chiral

Ob Score

18.31218.3121779518.312178; 28.91678528.916784628.91741.6485609341.64856093;8.20226884541.648561;43.90358743.9035865643.9045.5328768015.5328775.5338.2022688458.202269

Suppress

Tcm Name

唐古特大黄;大黄;掌叶大黄掌叶大黄枸杞子;挂金灯根;掌叶大黄;苦蘵;宁夏枸杞子虎杖

Chi V 3 C

1.13956

Chi V 3 P

5.60821

Es Sum D O

26.467

Es Sum T N

E Adj Equ

520.358

E Adj Mag

713.16

Hba Count

Hbd Count

Iac Total

81.3297

Jurs Rasa

0.53403

Jurs Rncg

0.10705

Jurs Rncs

3.2806

Jurs Rpcg

0.12236

Jurs Rpcs

0.94577

Jurs Rpsa

0.46596

Jurs Sasa

600.613

Jurs Tasa

320.747

Jurs Tpsa

279.866

Num Atoms

Num Bonds

Num Rings

Shadow Xy

115.716

Shadow Xz

59.1336

Shadow Yz

38.0285

Shadow Nu

3.60755

Tcm Name2

GOU QI ZI;GUA JIN DENG GEN;ZHANG YE DA HUANG;KU ZHI;NING XIA GOU QI ZIHU ZHANGTANG GU TE DA HUANG,DA HUANG,ZHANG YE DA HUANGZHANG YE DA HUANG

V Adj Equ

368.406

V Adj Mag

429.05

Mol2 Path

/TCM_database/2003_3d_all/525.mol2/TCM_database/2003_3d_all/6830.mol2/TCM_database/2003_3d_all/6831.mol2/TCM_database/2007_3d_all/17251.mol2

Reference

26606608, 658, 660, 4711900658

Chi V 3 Ch

Dipole Mag

9.21459

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

49.997

Es Sum Ss O

16.113

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

22.6467

Kappa 2 Am

8.42832

Kappa 3 Am

3.69733

Num Hdonors

258

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

5.506

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-0.169

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-1.222

Es Sum S Ch3

3.025

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-212.721

Jurs Dpsa 3

120.508

Jurs Fnsa 1

0.67708

Jurs Fnsa 2

-2.48904

Jurs Fnsa 3

-0.17324

Jurs Fpsa 1

0.32291

Jurs Fpsa 2

0.5259

Jurs Fpsa 3

0.0274

Jurs Pnsa 1

406.667

Jurs Pnsa 2

-1494.94

Jurs Pnsa 3

-104.047

Jurs Ppsa 1

193.946

Jurs Ppsa 3

16.4607

Jurs Wnsa 1

244.249

Jurs Wnsa 2

-897.882

Jurs Wnsa 3

-62.4919

Jurs Wpsa 1

116.486

Jurs Wpsa 3

9.88647

Num Pi Bonds

Tcm Name En

Chinese WoIfberry Fruit;Franchet. Groundcherry Root;Sorrel Rhubarb;Downy Groundcherry;Barbary WoIfberry FruitJapanese Fleeceflower Sorrel RhubarbTangut Rhubarb ,Medicinal Rhubarb ,Sorrel Rhubarb

Level1 Name

2.清热药(64-64)

Level2 Name

2.清热燥湿药(10-10)

Admet Psa 2 D

165.469

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

-0.656

Es Sum Ss Nh2

Es Sum Sss Ch

-7.731

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.864

Admet Ext Ppb

-16.7494

Drug Likeness

0.1380.3580.721

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

10155

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

4.14619

Shadow Xyfrac

0.59917

Shadow Xzfrac

0.66533

Shadow Yzfrac

0.71037

Strain Energy

33.35

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

446.121

Molecular Sasa

611.542

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

17.9062

Shadow Ylength

10.7853

Shadow Zlength

4.96352

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and dampness-drying medicinal

Admet Bbb Level

Isomeric Smiles

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)C)OCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OCCC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)OCCC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)C5=C(C2=O)C=C(C=C5O)OC

Molecular Savol

540.602

Molecule Weight

298.31446.44462.44608.6

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-6.62475

Admet Solubility

-3.263

Canonical Smiles

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)C)OCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)OCCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OCCC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)OCCC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C(=O)C5=C(C2=O)C=C(C=C5O)OC

Herb Alias Names

CHEMBL452795SCHEMBL16226916

Minimized Energy

-6.3

Molecular Weight

298.080446.120462.120608.170

Molecular Volume

341.28

Molecular Weight

298.31446.4 g/mol446.404462.44608.54

Molecule Formula

C22H22O10

Num Macro Chains

Molecular Formula

C17H14O5C22H22O10C22H22O11C28H32O15

Molecular Formula

C22H22O10C28H32O15

Molecular Formula

C17H14O5C22H22O10C28H32O15

Num Rotatable Bonds

147

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

10760.04537.08078.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

265.93

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.656

Admet Ext Hepatotoxic

-1.1363

Admet Unknown Alog P98

Molecular Surface Area

418.82

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

Molecular Polar Surface Area

162.98

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.434

Admet Ext Ppb Applicability#Md

12.1374

Fda Maximum Daily Dose (Fdamdd)

0.0070.0110.0160.1770.1910.897

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

18.6788

Admet Ext Ppb Applicability#Mdpvalue

0.068936

Molecular Fractional Polar Surface Area

0.389

Admet Ext Hepatotoxic Applicability#Md

12.2985

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

4.6e-05

Quantitative Estimate Of Drug Likeness（Qed）

0.1380.3290.3580.405