IngredientID 28816

Oxyayanin a

C18H16O8

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: 11Ingredient: 1Links: 11

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28816
Core Entity Id: 35216
Source Entity Count: 1
Preferred Name: Oxyayanin a
Name En
Pubchem Id: 5281676
Smiles Canonical: COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)O)O
Molecular Formula: C18H16O8
Molecular Weight: 360.3180
Inchikey: KGJTXYKKHKRNIM-UHFFFAOYSA-N
Inchi: InChI=1S/C18H16O8/c1-23-8-4-12(21)15-14(5-8)26-17(18(25-3)16(15)22)9-6-11(20)13(24-2)7-10(9)19/h4-7,19-21H,1-3H3
Isomeric Smiles: COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)O)O
Cas Id
Ob Score
Mol Logp: 2.6026
Num H Donors: 3
Num H Acceptors: 8
Num Rotatable Bonds: 4
Drug Likeness: 0.6080
Polar Surface Area: 114.6800
Molecular Volume: 266.8500
Alogp: 2.0650

Names

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

Name

Oxyayanin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Oxyayanin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Oxyayanin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

oxyayanin a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-(2,5-dihydroxy-4-methoxy-phenyl)-5-hydroxy-3,7-dimethoxy-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

2-(2,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-1-benzopyran-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

2-(2,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-1-benzopyran-4-one

Role

alias

Source

HERB_v2

Preferred

Name

2-(2,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5,2',5'-trihydroxy-3,7,4'-trimethoxyflavone

Role

alias

Source

HERB_v2

Preferred

Name

5,2',5'-trihydroxy-3,7,4'-trimethoxyflavone

Role

alias

Source

itcmdb_public

Preferred

Name

549-17-7

Role

alias

Source

HERB_v2

Preferred

Name

549-17-7

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:7854

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:7854

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID40415174

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID40415174

Role

alias

Source

itcmdb_public

Preferred

Name

Flavone. 2',5,5'-trihydroxy-3,4',7-trimethoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

Flavone. 2',5,5'-trihydroxy-3,4',7-trimethoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Oxyanin A

Role

alias

Source

itcmdb_public

Preferred

Name

Oxyanin A

Role

alias

Source

HERB_v2

Preferred

Name

chrysograyanin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

金钱苦叶草;尼日利亚两蕊苏木

Role

TCM_name

Source

TCMBank

Preferred

Name

JIN QIAN KU YE CAO;NI RI LI YA LIANG RUI SU MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Goldsaxifrage Herb;Nigerian Satinwood;

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2-(2,5-dihydroxy-4-methoxy-phenyl)-5-hydroxy-3,7-dimethoxy-chromen-4-one2-(2,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-1-benzopyran-4-one2-(2,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one5,2',5'-trihydroxy-3,7,4'-trimethoxyflavone549-17-7CHEBI:7854DTXSID40415174Flavone. 2',5,5'-trihydroxy-3,4',7-trimethoxy-Oxyanin Achrysograyanin金钱苦叶草;尼日利亚两蕊苏木JIN QIAN KU YE CAO;NI RI LI YA LIANG RUI SU MUGoldsaxifrage Herb;Nigerian Satinwood;

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN038473HBIN020469

Npass

NPC200388

Tcmid

253903611

Pub Chem

5281676

Tcmbank

TCMBANKIN007401TCMBANKIN050753TCMBANKIN061721

Etcm Ingredient

Oxyayanin A

Itcmdb Generated

ITX-INGREDIENT-5B5E9C4FFC8FITX-INGREDIENT-2C478DC999B6

Attributes

Merged source attributes and domain-specific metadata.

3.50738

2.1029

2.24397

Bic

0.67841

Cic

1.19305

Phi

4.98563

Sic

0.74618

Log D

2.063

Sc 0

Sc 1

Sc 2

Alog P

2.065

Chi 0

19.0077

Chi 1

12.4046

Chi 2

11.1493

In Ch I

InChI=1S/C18H16O8/c1-23-8-4-12(21)15-14(5-8)26-17(18(25-3)16(15)22)9-6-11(20)13(24-2)7-10(9)19/h4-7,19-21H,1-3H3

Mol Wt

360.318

Pmi X

227.935

Energy

46.63

Sc 3 C

Sc 3 P

Smiles

COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)O)O

Zagreb

138

Chi 3 C

1.95637

Chi 3 P

9.92712

Chi V 0

14.1923

Chi V 1

7.42971

Chi V 2

5.35442

Kappa 1

20.727

Kappa 2

8.56632

Kappa 3

3.93816

Mol Log P

2.602600000000002

Sc 3 Ch

Alog P Mr

91.429

Chi 3 Ch

Dipole X

0.72042

Dipole Y

2.66836

Dipole Z

0.00062

Iac Mean

1.50996

In Ch Ikey

KGJTXYKKHKRNIM-UHFFFAOYSA-N

Is Chiral

Tcm Name

金钱苦叶草;尼日利亚两蕊苏木

Chi V 3 C

0.6673

Chi V 3 P

3.88805

Es Sum D O

12.738

Es Sum T N

E Adj Equ

378.974

E Adj Mag

521.319

Hba Count

Hbd Count

Iac Total

63.4187

Jurs Rasa

0.6342

Jurs Rncg

0.13208

Jurs Rncs

3.73628

Jurs Rpcg

0.16929

Jurs Rpcs

1.22666

Jurs Rpsa

0.36579

Jurs Sasa

532.405

Jurs Tasa

337.654

Jurs Tpsa

194.752

Num Atoms

Num Bonds

Num Rings

Shadow Xy

99.2143

Shadow Xz

42.6508

Shadow Yz

32.3595

Shadow Nu

4.41598

Tcm Name2

JIN QIAN KU YE CAO;NI RI LI YA LIANG RUI SU MU

V Adj Equ

278.585

V Adj Mag

325.212

Mol2 Path

/TCM_database/2003_3d_all/1384.mol2

Reference

6, 658

Chi V 3 Ch

Dipole Mag

2.7639

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

30.359

Es Sum Ss O

20.824

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

18.3637

Kappa 2 Am

7.05882

Kappa 3 Am

3.09922

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

5.048

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-0.628

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-0.996

Es Sum S Ch3

3.985

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

61.2662

Jurs Dpsa 3

81.6021

Jurs Fnsa 1

0.44246

Jurs Fnsa 2

-1.20623

Jurs Fnsa 3

-0.12268

Jurs Fpsa 1

0.55753

Jurs Fpsa 2

0.73589

Jurs Fpsa 3

0.03059

Jurs Pnsa 1

235.569

Jurs Pnsa 2

-642.203

Jurs Pnsa 3

-65.3137

Jurs Ppsa 1

296.836

Jurs Ppsa 3

16.2884

Jurs Wnsa 1

125.418

Jurs Wnsa 2

-341.912

Jurs Wnsa 3

-34.7734

Jurs Wpsa 1

158.037

Jurs Wpsa 3

8.67201

Num Pi Bonds

Tcm Name En

Goldsaxifrage Herb;Nigerian Satinwood;

Admet Psa 2 D

115.467

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

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.065

Admet Ext Ppb

-0.991338

Drug Likeness

0.608

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

3.60655

Shadow Xyfrac

0.57259

Shadow Xzfrac

0.83479

Shadow Yzfrac

0.82471

Strain Energy

35.83

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

360.085

Molecular Sasa

539.716

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

15.0206

Shadow Ylength

11.5356

Shadow Zlength

3.40141

Admet Bbb Level

Isomeric Smiles

COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)O)O

Molecular Savol

478.338

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.72134

Admet Solubility

-3.364

Canonical Smiles

COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3O)OC)O)O

Herb Alias Names

Oxyanin A549-17-7CHEBI:7854DTXSID404151745,2',5'-trihydroxy-3,7,4'-trimethoxyflavoneFlavone. 2',5,5'-trihydroxy-3,4',7-trimethoxy-2-(2,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one2-(2,5-dihydroxy-4-methoxy-phenyl)-5-hydroxy-3,7-dimethoxy-chromen-4-one2-(2,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-1-benzopyran-4-one

Minimized Energy

10.8

Molecular Weight

360.080

Molecular Volume

266.85

Molecular Weight

360.3 g/mol

Num Macro Chains

Molecular Formula

C18H16O8

Molecular Formula

C18H16O8

Molecular Formula

C18H16O8

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

174.118

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.37

Admet Ext Hepatotoxic

1.7228

Admet Unknown Alog P98

Molecular Surface Area

352.58

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

114.68

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.322

Admet Ext Ppb Applicability#Md

10.4475

Fda Maximum Daily Dose (Fdamdd)

0.690

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.5819

Admet Ext Ppb Applicability#Mdpvalue

0.75798

Molecular Fractional Polar Surface Area

0.325

Admet Ext Hepatotoxic Applicability#Md

11.5465

Admet Ext Cyp2 D6 Applicability#Mdpvalue

6e-06

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.000946

Quantitative Estimate Of Drug Likeness（Qed）

0.608