IngredientID 25099

Luteolin 7-gkucuronide

C21H18O12

Relationship Network

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Herb: 12Ingredient: 1Target: 2Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25099
Core Entity Id: 31092
Source Entity Count: 1
Preferred Name: Luteolin 7-gkucuronide
Name En
Pubchem Id: 13607752
Smiles Canonical: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O
Molecular Formula: C21H18O12
Molecular Weight: 462.3630
Inchikey: VSUOKLTVXQRUSG-UHFFFAOYSA-N
Inchi: InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)
Isomeric Smiles: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O
Cas Id: 29741-10-4
Ob Score: 2.6170
Mol Logp: -0.1522
Num H Donors: 7
Num H Acceptors: 11
Num Rotatable Bonds: 4
Drug Likeness: 0.2530
Polar Surface Area: 203.4300
Molecular Volume: 329.6200
Alogp: 0.3660

Names

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

Name

Luteolin 7-O-Glucuronide

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Luteolin-7-Beta-D-Glucuronide

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Luteolin 7-O-glucuronide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Luteolin 7-gkucuronide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Luteolin 7-gkucuronide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Luteolin 7-o-glucuronide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Luteolin 7-o-glucuronide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Luteolin-7-Beta-D-Glucuronide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Luteolin-7-O-Glucuronide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Luteolin-7-beta-D-glucuronide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Luteolin-7-beta-D-glucuronide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Luteolin-7-beta-d-glucuronide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Luteolin-7-beta-d-glucuronide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Luteolin-7-o-beta-d-glucuronide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Luteolin-7-o-beta-d-glucuronide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

luteolin 7-gkucuronide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

莴苣

Role

TCM_name

Source

TCMBank

Preferred

Name

WO JU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Garden Iettuce

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3R,4S,5R,6S)-6-((2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,4S,5R,6S)-6-((2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-keto-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(2S,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-chromenyl]oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid

Role

alias

Source

TCMBank

Preferred

Name

29741-10-4

Role

alias

Source

itcmdb_public

Preferred

Name

29741-10-4

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(.beta.-D-glucopyranuronosyloxy)-5-hydroxy-

Role

alias

Source

TCMBank

Preferred

Name

56324-53-9

Role

alias

Source

HERB_v2

Preferred

Name

56324-53-9

Role

alias

Source

itcmdb_public

Preferred

Name

6-(2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

AIDS-219934

Role

alias

Source

TCMBank

Preferred

Name

C03515

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:18128

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:18128

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:18128

Role

alias

Source

itcmdb_public

Preferred

Name

Cyanidenon-7-O-beta-D-glucuronic acid

Role

alias

Source

HERB_v2

Preferred

Name

Cyanidenon-7-O-beta-D-glucuronic acid

Role

alias

Source

itcmdb_public

Preferred

Name

LUTEOLIN-7-O-BETA-D-GLUCURONIDE

Role

alias

Source

itcmdb_public

Preferred

Name

LUTEOLIN-7-O-BETA-D-GLUCURONIDE

Role

alias

Source

HERB_v2

Preferred

Name

Luteolin 7-O-beta-D-glucuronide

Role

alias

Source

TCMBank

Preferred

Name

Luteolin 7-O-beta-D-glucuronopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Luteolin 7-O-beta-D-glucuronopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Luteolin-7-O-glucuronside

Role

alias

Source

itcmdb_public

Preferred

Name

Luteolin-7-O-glucuronside

Role

alias

Source

HERB_v2

Preferred

Name

Luteolin-7-beta-D-glucuronide

Role

alias

Source

HERB_v2

Preferred

Name

Luteolin-7-beta-D-glucuronide

Role

alias

Source

itcmdb_public

Preferred

Name

Luteolin-7-glucuronide

Role

alias

Source

HERB_v2

Preferred

Name

Luteolin-7-glucuronide

Role

alias

Source

itcmdb_public

Preferred

Name

MEGxp0_000794

Role

alias

Source

TCMBank

Preferred

Name

R4346D0X7P

Role

alias

Source

HERB_v2

Preferred

Name

R4346D0X7P

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL24449203

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL24449203

Role

alias

Source

HERB_v2

Preferred

Name

luteolin 7-O-beta-D-glucosiduronic acid

Role

alias

Source

TCMBank

Preferred

Name

luteolin-7-o-glucuronide

Role

alias

Source

HERB_v2

Preferred

Name

luteolin-7-o-glucuronide

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Luteolin 7-O-GlucuronideLuteolin-7-Beta-D-GlucuronideLuteolin-7-O-GlucuronideLuteolin-7-o-beta-d-glucuronide莴苣WO JUGarden Iettuce(2S,3R,4S,5R,6S)-6-((2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid(2S,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-keto-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid(2S,3S,4S,5R,6S)-6-[[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-chromenyl]oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranosiduronic acid29741-10-44H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(.beta.-D-glucopyranuronosyloxy)-5-hydroxy-56324-53-96-(2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidAIDS-219934C03515CHEBI:18128Cyanidenon-7-O-beta-D-glucuronic acidLuteolin 7-O-beta-D-glucuronideLuteolin 7-O-beta-D-glucuronopyranosideLuteolin-7-O-glucuronsideLuteolin-7-glucuronideMEGxp0_000794R4346D0X7PSCHEMBL24449203luteolin 7-O-beta-D-glucosiduronic acid

Cross References

Trusted external identifiers retained for this final record.

Cas

29741-10-4

Herb

HBIN033825HBIN033828HBIN033844HBIN033855

Npass

NPC20505

Tcmid

1314031464

Tcmsp

MOL009070

Sym Map

SMIT10253SMIT16373SMIT19317SMIT25148

Tcm Id

2855

Pub Chem

13607752404906005280601

Tcmbank

TCMBANKIN020951TCMBANKIN027721TCMBANKIN050251

Etcm Ingredient

Luteolin-7-beta-D-glucuronide

Itcmdb Generated

ITX-INGREDIENT-4E0BB2A12F54ITX-INGREDIENT-9ADA9E210999

Attributes

Merged source attributes and domain-specific metadata.

4.1044

1.54568

1.65118

Bic

0.74736

Cic

0.93998

Phi

6.21703

Sic

0.81365

Log D

-1.611

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Metabolic ingredientsOther ingredients

Alog P

0.366

Chi 0

24.0242

Chi 1

15.5615

Chi 2

15.1053

In Ch I

InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1

Mol Wt

462.3630000000001

Pmi X

501.532

Energy

39.09

Sc 3 C

Sc 3 P

Smiles

C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O[C@]1([H])(O[H])[C@@]([H])(C(=O)O[H])O[C@@]([H])(Oc2c([H])c(O[H])c(C(=O)C([H])=C(c3c([H])c([H])c(O[H])c(O[H])c3[H])O4)c4c2[H])[C@]([H])(O[H])[C@@]1([H])O[H]

Zagreb

180

Chi 3 C

2.97147

Chi 3 P

12.93

Chi V 0

16.5226

Chi V 1

9.48884

Chi V 2

7.34687

Kappa 1

26.0741

Kappa 2

10.5459

Kappa 3

5.40439

Mol Log P

-0.1521999999999993

Sc 3 Ch

Version

v1,v2v2

Alog P Mr

106.121

Chi 3 Ch

Dipole X

3.86936

Dipole Y

2.47086

Dipole Z

-0.53181

Iac Mean

1.54856

In Ch Ikey

VSUOKLTVXQRUSG-UHFFFAOYSA-NVSUOKLTVXQRUSG-ZFORQUDYSA-N

Is Chiral

Ob Score

2.6172.6172487442.617249

Suppress

Tcm Name

莴苣

Chi V 3 C

1.0188

Chi V 3 P

5.10852

Es Sum D O

23.774

Es Sum T N

E Adj Equ

536.307

E Adj Mag

729.528

Hba Count

Hbd Count

Iac Total

78.9768

Jurs Rasa

0.37514

Jurs Rncg

0.09287

Jurs Rncs

3.90086

Jurs Rpcg

0.1535

Jurs Rpcs

1.18642

Jurs Rpsa

0.62485

Jurs Sasa

618.704

Jurs Tasa

232.107

Jurs Tpsa

386.598

Num Atoms

Num Bonds

Num Rings

Shadow Xy

121.268

Shadow Xz

53.8957

Shadow Yz

38.7653

Shadow Nu

3.95622

Tcm Name2

WO JU

V Adj Equ

382.52

V Adj Mag

444.235

Mol2 Path

/TCM_database/2003_3d_all/5020.mol2

Reference

Chi V 3 Ch

Dipole Mag

4.62168

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

68.361

Es Sum Ss O

16.045

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

23.284

Kappa 2 Am

8.8113

Kappa 3 Am

4.35599

Num Hdonors

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

5.874

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-1.746

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.067

Es Sum Dss C

-2.255

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-335.153

Jurs Dpsa 3

148.456

Jurs Fnsa 1

0.77085

Jurs Fnsa 2

-3.21507

Jurs Fnsa 3

-0.21604

Jurs Fpsa 1

0.22914

Jurs Fpsa 2

0.43362

Jurs Fpsa 3

0.02391

Jurs Pnsa 1

476.928

Jurs Pnsa 2

-1989.17

Jurs Pnsa 3

-133.659

Jurs Ppsa 1

141.776

Jurs Ppsa 3

14.7969

Jurs Wnsa 1

295.078

Jurs Wnsa 2

-1230.71

Jurs Wnsa 3

-82.6957

Jurs Wpsa 1

87.7173

Jurs Wpsa 3

9.15492

Num Pi Bonds

Tcm Name En

Garden Iettuce

Admet Psa 2 D

207.1

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

Es Sum Ss Nh2

Es Sum Sss Ch

-9.291

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.366

Admet Ext Ppb

-6.9785

Drug Likeness

0.253

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

Num Ring Bonds

Organic Count

Rad Of Gyration

3.95886

Shadow Xyfrac

0.58862

Shadow Xzfrac

0.7401

Shadow Yzfrac

0.74441

Strain Energy

38.96

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

462.08

Molecular Sasa

607.889

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

16.9735

Shadow Ylength

12.1378

Shadow Zlength

4.29031

Admet Bbb Level

Isomeric Smiles

C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)OC1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O

Molecular Savol

542.389

Molecule Weight

462.39

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.57067

Admet Solubility

-4.054

Canonical Smiles

C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O

Herb Alias Names

luteolin-7-o-glucuronide6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidLuteolin-7-glucuronide56324-53-96-(2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acidLUTEOLIN-7-O-BETA-D-GLUCURONIDESCHEMBL24449203(2S,3R,4S,5R,6S)-6-((2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid(2S,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Minimized Energy

0.13

Molecular Weight

462.080

Molecular Volume

329.62

Molecular Weight

462.36

Molecule Formula

C21H18O12

Num Macro Chains

Molecular Formula

C21H18O12

Molecular Formula

C21H18O12

Molecular Formula

C21H18O12

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

336.933

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.524

Admet Ext Hepatotoxic

0.000564

Admet Unknown Alog P98

Molecular Surface Area

407.04

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

203.43

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.554

Admet Ext Ppb Applicability#Md

22.0689

Fda Maximum Daily Dose (Fdamdd)

0.008

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

16.4471

Admet Ext Ppb Applicability#Mdpvalue

Molecular Fractional Polar Surface Area

0.499

Admet Ext Hepatotoxic Applicability#Md

12.8859

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

3e-06

Quantitative Estimate Of Drug Likeness（Qed）

0.253