IngredientID 23084

Isovitexin

C21H20O10

Relationship Network

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Herb: 12Ingredient: 1Reference: 3Target: 12Links: 28

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23084
Core Entity Id: 28846
Source Entity Count: 1
Preferred Name: Isovitexin
Name En
Pubchem Id: 162350
Smiles Canonical: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3[O-])C4C(C(C(C(O4)CO)O)O)O)O)O
Molecular Formula: C21H20O10
Molecular Weight: 432.3810
Inchikey: MYXNWGACZJSMBT-VJXVFPJBSA-N
Inchi: InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1
Isomeric Smiles: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Cas Id: 61838-34-4
Ob Score: 31.2946
Mol Logp: 0.0917
Num H Donors: 7
Num H Acceptors: 10
Num Rotatable Bonds: 3
Drug Likeness: 0.3000
Polar Surface Area: 177.1400
Molecular Volume: 298.0600
Alogp: 0.0180

Names

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

Name

Isovitexin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Isovitexin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isovitexin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isovitexin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Saponaretin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Saponaretin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

iso-vitexin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

isovitexin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

saponaretin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

大青叶

Role

TCM_name

Source

TCMBank

Preferred

Name

新西兰牡荆;滨牡荆;黄瓜;亚麻;日本双蝴蝶*;獐牙菜;滨牡荆;大枣;皂荚;二蕊荷莲豆;酸角

Role

TCM_name

Source

TCMBank

Preferred

Name

XIN XI LAN MU JING

Role

TCM_name2

Source

TCMBank

Preferred

Name

Isatis indigotica

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Puriri

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol

Role

alias

Source

TCMBank

Preferred

Name

29702-25-8

Role

alias

Source

TCMBank

Preferred

Name

29702-25-8

Role

alias

Source

HERB_v2

Preferred

Name

29702-25-8

Role

alias

Source

itcmdb_public

Preferred

Name

38953-85-4

Role

alias

Source

TCMBank

Preferred

Name

38953-85-4

Role

alias

Source

HERB_v2

Preferred

Name

38953-85-4

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 6-beta-D-glucopyranosyl-5,7- dihydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 6-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)- (VAN)

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone

Role

alias

Source

TCMBank

Preferred

Name

6-C-Glucosylapigenin

Role

alias

Source

HERB_v2

Preferred

Name

6-C-Glucosylapigenin

Role

alias

Source

itcmdb_public

Preferred

Name

6-C-Glucosylapigenin

Role

alias

Source

TCMBank

Preferred

Name

6-Glucosylapigenin

Role

alias

Source

itcmdb_public

Preferred

Name

6-Glucosylapigenin

Role

alias

Source

TCMBank

Preferred

Name

6-Glucosylapigenin

Role

alias

Source

HERB_v2

Preferred

Name

6-beta-D-Glucopyranosyl-4',5,7-trihydroxyflavone

Role

alias

Source

TCMBank

Preferred

Name

6-beta-D-Glucopyranosyl-4',5,7-trihydroxyflavone

Role

alias

Source

SymMap_v2

Preferred

Name

61383-34-4

Role

alias

Source

TCMBank

Preferred

Name

61838-34-4

Role

alias

Source

TCMBank

Preferred

Name

AIDS339232

Role

alias

Source

TCMBank

Preferred

Name

Apigenin-6-C-glucoside

Role

alias

Source

TCMBank

Preferred

Name

Apigenin-6-C-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Apigenin-6-C-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Avroside

Role

alias

Source

HERB_v2

Preferred

Name

Avroside

Role

alias

Source

itcmdb_public

Preferred

Name

C01714

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:18330

Role

alias

Source

TCMBank

Preferred

Name

Homovitexin

Role

alias

Source

itcmdb_public

Preferred

Name

Homovitexin

Role

alias

Source

HERB_v2

Preferred

Name

Iso Vitexin

Role

alias

Source

TCMBank

Preferred

Name

Isoavroside

Role

alias

Source

HERB_v2

Preferred

Name

Isoavroside

Role

alias

Source

itcmdb_public

Preferred

Name

Isovitexin

Role

alias

Source

HERB_v2

Preferred

Name

Isovitexin

Role

alias

Source

itcmdb_public

Preferred

Name

LMPK12110338

Role

alias

Source

SymMap_v2

Preferred

Name

LMPK12110338

Role

alias

Source

TCMBank

Preferred

Name

NCGC00163578-01

Role

alias

Source

TCMBank

Preferred

Name

Saponaretin

Role

alias

Source

itcmdb_public

Preferred

Name

Saponaretin

Role

alias

Source

TCMBank

Preferred

Name

Saponaretin

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-isovitexin

Role

alias

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

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

apigenin 6-C-beta-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

葫芦巴

Role

TCM_name

Source

TCMBank

Preferred

Name

Trigonella foenum-graecum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.补阳药(22-23)

Role

level2_name

Source

TCMBank

Preferred

Name

yang-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Saponaretiniso-vitexin大青叶新西兰牡荆;滨牡荆;黄瓜;亚麻;日本双蝴蝶*;獐牙菜;滨牡荆;大枣;皂荚;二蕊荷莲豆;酸角XIN XI LAN MU JINGIsatis indigoticaPuriri(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol29702-25-838953-85-44H-1-Benzopyran-4-one, 6-beta-D-glucopyranosyl-5,7- dihydroxy-2-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one, 6-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)- (VAN)5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone6-C-Glucosylapigenin6-Glucosylapigenin6-beta-D-Glucopyranosyl-4',5,7-trihydroxyflavone61383-34-461838-34-4AIDS339232Apigenin-6-C-glucosideAvrosideC01714CHEBI:18330HomovitexinIso VitexinIsoavrosideLMPK12110338NCGC00163578-01beta-D-isovitexin2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinalapigenin 6-C-beta-glucopyranoside葫芦巴Trigonella foenum-graecum13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

38953-85-461838-34-4

Hit

C0159

Herb

HBIN031346HBIN043103

Npass

NPC289774

Tcmid

1177038232

Tcmsp

MOL002322MOL011111

Sym Map

SMIT00495

Tcm Id

124123854

Pub Chem

16235025202038

Tcmbank

TCMBANKIN003269TCMBANKIN036904TCMBANKIN054883TCMBANKIN034060

Etcm Ingredient

iso-vitexinisovitexinapigenin 6-C-beta-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-23710B70ED49ITX-INGREDIENT-BE57702D5820ITX-INGREDIENT-C7FCE063FD99ITX-INGREDIENT-441DA21BDB0FITX-INGREDIENT-6AF262C00E94

Attributes

Merged source attributes and domain-specific metadata.

4.056564.23598

1.673221.67513

1.768311.7727

Bic

0.757160.78555

Cic

0.718210.85032

Phi

5.278615.74604

Sic

0.82670.85502

Log D

-0.236-0.598

Sc 0

3031

Sc 1

3334

Sc 2

5051

Type

Blood ingredients,Other ingredients

Alog P

0.0180.189

Chi 0

21.739822.4469

Chi 1

14.184414.7225

Chi 2

13.669813.8608

In Ch I

InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1

Mol Wt

432.3810000000001

Pmi X

154.715194.137

Cas Id

61838-34-4

Energy

40.2942.18

Sc 3 C

Sc 3 P

7072

Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3[O-])C4C(C(C(C(O4)CO)O)O)O)O)O[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(c2c(O[H])c([H])c(OC(c3c([H])c([H])c(O[H])c([H])c3[H])=C([H])C4=O)c4c2O[H])[C@]([H])(O[H])[C@@]1([H])O[H]c1(C2=C([H])C(=O)c(c(O[H])c([C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])O3)c(O[H])c4[H])c4O2)c([H])c([H])c(O[H])c([H])c1[H]

Zagreb

166170

37 Flag

Chi 3 C

2.554852.62388

Chi 3 P

12.124412.4257

Chi V 0

15.206115.9132

Chi V 1

8.885469.35174

Chi V 2

6.97197.30237

C Count

Kappa 1

23.16824.1349

Kappa 2

9.09449.70011

Kappa 3

4.324.53703

Mol Log P

0.09170000000000023

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

100.314105.246

Chi 3 Ch

Dipole X

-0.85880.95105

Dipole Y

-0.893382.20997

Dipole Z

0.197770.46105

Iac Mean

1.517591.52836

In Ch Ikey

MYXNWGACZJSMBT-VJXVFPJBSA-N

Is Chiral

Ob Score

31.2946428831.29464331.295

Suppress

Tcm Name

大青叶新西兰牡荆;滨牡荆;黄瓜;亚麻;日本双蝴蝶*;獐牙菜;滨牡荆;大枣;皂荚;二蕊荷莲豆;酸角

Chi V 3 C

0.976861.01223

Chi V 3 P

5.035135.3392

Es Sum D O

12.67612.741

Es Sum T N

E Adj Equ

481.926497.718

E Adj Mag

664.386680.587

Hba Count

Hbd Count

Iac Total

73.361777.3972

Jurs Rasa

0.460380.49222

Jurs Rncg

0.104550.10471

Jurs Rncs

4.234564.51017

Jurs Rpcg

0.133580.13634

Jurs Rpcs

0.903380.95502

Jurs Rpsa

0.507770.53961

Jurs Sasa

568.681597.161

Jurs Tasa

261.814293.937

Jurs Tpsa

303.224306.867

Num Atoms

3031

Num Bonds

3334

Num Rings

Shadow Xy

109.124113.914

Shadow Xz

59.604660.5452

Shadow Yz

27.410830.7168

Shadow Nu

4.466664.55957

Tcm Name2

XIN XI LAN MU JING

V Adj Equ

340.417354.371

V Adj Mag

398.93413.947

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/大青叶/structure/isovitexin.mol2/TCM_database/2003_3d_all/4565.mol2

Reference

658, 3533, 4758

Chi V 3 Ch

Dipole Mag

1.383912.37921

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

69.8570.273

Es Sum Ss O

10.65611.03

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

20.750321.7118

Kappa 2 Am

7.631628.20416

Kappa 3 Am

3.493413.69887

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

6.8256.882

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-1.689-1.873

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.0981.113

Es Sum Dss C

-0.538-0.564

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-240.668-268.705

Jurs Dpsa 3

126.48127.668

Jurs Fnsa 1

0.701510.73625

Jurs Fnsa 2

-2.63659-2.72779

Jurs Fnsa 3

-0.19267-0.20176

Jurs Fpsa 1

0.263740.29848

Jurs Fpsa 2

0.381650.42316

Jurs Fpsa 3

0.020650.02112

Jurs Pnsa 1

418.693418.915

Jurs Pnsa 2

-1551.24-1574.47

Jurs Pnsa 3

-114.737-115.053

Jurs Ppsa 1

149.988178.246

Jurs Ppsa 3

11.743412.6157

Jurs Wnsa 1

238.103250.16

Jurs Wnsa 2

-882.16-940.21

Jurs Wnsa 3

-65.2485-68.7049

Jurs Wpsa 1

106.44285.2952

Jurs Wpsa 3

6.678237.53361

Num Pi Bonds

Tcm Name En

Isatis indigoticaPuriri

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Admet Psa 2 D

180.869

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

-0.70

Es Sum Ss Nh2

Es Sum Sss Ch

-7.95-9.004

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.0190.19

Admet Ext Ppb

-6.70983-9.50528

Drug Likeness

0.3

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

1820

Num Ring Bonds

Organic Count

3031

Rad Of Gyration

3.930833.93896

Shadow Xyfrac

0.61640.65213

Shadow Xzfrac

0.721240.72633

Shadow Yzfrac

0.742420.7469

Strain Energy

37.6138.97

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

418.09432.106

Molecular Sasa

565.825590.605

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

19.295819.4116

Shadow Ylength

8.62039.57733

Shadow Zlength

4.257324.31995

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Admet Bbb Level

Isomeric Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

Molecular Savol

503.484523.996

Molecule Weight

432.41

Num Atom Classes

2829

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.66601-2.85445

Admet Solubility

-2.659-2.944

Canonical Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O

Herb Alias Names

38953-85-4Saponaretin29702-25-8Homovitexin6-GlucosylapigeninApigenin-6-C-glucoside6-C-GlucosylapigeninIsoavrosideAvroside

Minimized Energy

2.683.21

Molecular Weight

418.090432.110

Molecular Volume

298.06311.78

Molecular Weight

418.351431.4 g/mol432.377

Molecule Formula

C21H20O10

Num Macro Chains

Molecular Formula

C20H18O10C21H20O10

Molecular Formula

C20H18O10C21H19O10-C21H20O10

Molecular Formula

C21H20O10

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

3031

Num Explicit Bonds

3334

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

304.063

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.827-2.019

Admet Ext Hepatotoxic

-1.069990.633308

Admet Unknown Alog P98

Molecular Surface Area

371.08389.24

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

177.14

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.5140.537

Admet Ext Ppb Applicability#Md

13.526820.7913

Fda Maximum Daily Dose (Fdamdd)

0.0090.016

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.305613.5464

Admet Ext Ppb Applicability#Mdpvalue

00.00079

Molecular Fractional Polar Surface Area

0.4550.477

Admet Ext Hepatotoxic Applicability#Md

10.962311.0453

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.0000820.000146

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.005360.006982

Quantitative Estimate Of Drug Likeness（Qed）

0.300