IngredientID 36796

Wogonin

C16H12O5

Relationship Network

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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36796
Core Entity Id: 44097
Source Entity Count: 1
Preferred Name: Wogonin
Name En
Pubchem Id: 5281703
Smiles Canonical: COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O
Molecular Formula: C16H12O5
Molecular Weight: 284.2670
Inchikey: XLTFNNCXVBYBSX-UHFFFAOYSA-N
Inchi: InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3
Isomeric Smiles: COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O
Cas Id: 632-85-9
Ob Score: 30.6846
Mol Logp: 2.8798
Num H Donors: 2
Num H Acceptors: 5
Num Rotatable Bonds: 2
Drug Likeness: 0.7560
Polar Surface Area: 75.9900
Molecular Volume: 208.2000
Alogp: 2.6360

Names

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

Name

Wogonin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Wogonin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Wogonin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Wogonin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

wogonin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

10-29-7

Role

alias

Source

TCMBank

Preferred

Name

4CN-1056

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-methoxy-2-phenyl-

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-methoxy-2-phenyl-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one,5,7-dihydroxy-8-methoxy-2-phenyl-

Role

alias

Source

TCMBank

Preferred

Name

5,7-Dihydroxy-8-methoxy-2-phenyl-chromen-4-one(Wogonin)

Role

alias

Source

TCMBank

Preferred

Name

5,7-Dihydroxy-8-methoxyflavone

Role

alias

Source

HERB_v2

Preferred

Name

5,7-Dihydroxy-8-methoxyflavone

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-8-methoxy-2-phenyl-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-8-methoxy-2-phenyl-4H-1-benzopyran-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-8-methoxy-2-phenyl-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-8-methoxy-2-phenyl-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5,7-dihydroxy-8-methoxy-2-phenyl-4H-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-8-methoxy-2-phenyl-chromone

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-8-methoxyflavone

Role

alias

Source

TCMBank

Preferred

Name

5-18-04-00571 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

632-85-9

Role

alias

Source

HERB_v2

Preferred

Name

632-85-9

Role

alias

Source

TCMBank

Preferred

Name

632-85-9

Role

alias

Source

itcmdb_public

Preferred

Name

632W859

Role

alias

Source

TCMBank

Preferred

Name

AC-20338

Role

alias

Source

TCMBank

Preferred

Name

AC1NQYXJ

Role

alias

Source

TCMBank

Preferred

Name

AIDS-001403

Role

alias

Source

TCMBank

Preferred

Name

AKOS015917860

Role

alias

Source

TCMBank

Preferred

Name

AN-46964

Role

alias

Source

TCMBank

Preferred

Name

BDBM50140257

Role

alias

Source

TCMBank

Preferred

Name

BG01576594

Role

alias

Source

TCMBank

Preferred

Name

BN0711

Role

alias

Source

TCMBank

Preferred

Name

BRN 0287152

Role

alias

Source

TCMBank

Preferred

Name

C-17890

Role

alias

Source

TCMBank

Preferred

Name

C10197

Role

alias

Source

TCMBank

Preferred

Name

CCG-208499

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:10043

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL16171

Role

alias

Source

TCMBank

Preferred

Name

CS-3959

Role

alias

Source

TCMBank

Preferred

Name

CTK5B8471

Role

alias

Source

TCMBank

Preferred

Name

D00MXS

Role

alias

Source

TCMBank

Preferred

Name

DTXSID70212557

Role

alias

Source

TCMBank

Preferred

Name

FLAVONE, 5,7-DIHYDROXY-8-METHOXY-

Role

alias

Source

HERB_v2

Preferred

Name

FLAVONE, 5,7-DIHYDROXY-8-METHOXY-

Role

alias

Source

TCMBank

Preferred

Name

FLAVONE, 5,7-DIHYDROXY-8-METHOXY-

Role

alias

Source

itcmdb_public

Preferred

Name

FT-0603499

Role

alias

Source

TCMBank

Preferred

Name

GP7400

Role

alias

Source

TCMBank

Preferred

Name

HMS2270G08

Role

alias

Source

TCMBank

Preferred

Name

HY-N0400

Role

alias

Source

TCMBank

Preferred

Name

I14-8669

Role

alias

Source

TCMBank

Preferred

Name

IN1943

Role

alias

Source

TCMBank

Preferred

Name

LMPK12111330

Role

alias

Source

TCMBank

Preferred

Name

LS-68974

Role

alias

Source

TCMBank

Preferred

Name

MCULE-9854289767

Role

alias

Source

TCMBank

Preferred

Name

MFCD00017736

Role

alias

Source

TCMBank

Preferred

Name

MFCD12828871

Role

alias

Source

TCMBank

Preferred

Name

MLS002473006

Role

alias

Source

TCMBank

Preferred

Name

MolPort-001-742-489

Role

alias

Source

TCMBank

Preferred

Name

N1283

Role

alias

Source

TCMBank

Preferred

Name

NCGC00247464-01

Role

alias

Source

TCMBank

Preferred

Name

NCI60_040649

Role

alias

Source

TCMBank

Preferred

Name

NSC717845

Role

alias

Source

TCMBank

Preferred

Name

Norwogonin 8-methyl ether

Role

alias

Source

itcmdb_public

Preferred

Name

Norwogonin 8-methyl ether

Role

alias

Source

HERB_v2

Preferred

Name

Norwogonin 8-methyl ether

Role

alias

Source

TCMBank

Preferred

Name

POK93PO28W

Role

alias

Source

TCMBank

Preferred

Name

Q-100730

Role

alias

Source

TCMBank

Preferred

Name

SC-25044

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL139083

Role

alias

Source

TCMBank

Preferred

Name

SMR001397111

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002216

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002216-2

Role

alias

Source

TCMBank

Preferred

Name

ST077088

Role

alias

Source

TCMBank

Preferred

Name

TR-021802

Role

alias

Source

TCMBank

Preferred

Name

UNII-POK93PO28W

Role

alias

Source

HERB_v2

Preferred

Name

UNII-POK93PO28W

Role

alias

Source

TCMBank

Preferred

Name

UNII-POK93PO28W

Role

alias

Source

itcmdb_public

Preferred

Name

V1530

Role

alias

Source

TCMBank

Preferred

Name

Vogonin

Role

alias

Source

itcmdb_public

Preferred

Name

Vogonin

Role

alias

Source

TCMBank

Preferred

Name

Vogonin

Role

alias

Source

HERB_v2

Preferred

Name

Wogonin

Role

alias

Source

TCMBank

Preferred

Name

XLTFNNCXVBYBSX-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

ZB015158

Role

alias

Source

TCMBank

Preferred

Name

ZINC111327191

Role

alias

Source

TCMBank

Preferred

Name

ZINC899093

Role

alias

Source

TCMBank

Preferred

Name

s4743

Role

alias

Source

TCMBank

Preferred

Name

wagonin

Role

alias

Source

TCMBank

Preferred

Name

毡帽黄芩;柴胡;鳝藤;黄芩;传黄芩;黄连;丽江黄芩;川黄芩;半枝莲;银柴胡;店黄芩;红柴胡;甘肃黄芩;黄柏;黏毛黄芩

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHAN MAO HUANG QIN;Bupleurum chinense;SHAN TENG;HUANG QIN;CHUAN HUANG QIN;LI JIANG HUANG QIN;BAN ZHI LIAN;YIN CHAI HU;DIAN HUANG QIN;DIANG GUANG QIN;HONG CHAI HU;GAN SU HUANG QIN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Viscidhair Skullcap;Radix Bupleuri;Common Anodendron;Baikal Skullcap;St. Johnswortleaf Skullcap;Coptis chinensis;Likiang Skullcap ;Barbed Skullcap;Lanceolate Starwort;Yunnan Skullcap;Red Thorowax;Rehder Skullcap ;Phellodendron chinense

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

10-29-74CN-10564H-1-Benzopyran-4-one, 5,7-dihydroxy-8-methoxy-2-phenyl-4H-1-Benzopyran-4-one,5,7-dihydroxy-8-methoxy-2-phenyl-5,7-Dihydroxy-8-methoxy-2-phenyl-chromen-4-one(Wogonin)5,7-Dihydroxy-8-methoxyflavone5,7-dihydroxy-8-methoxy-2-phenyl-4-chromenone5,7-dihydroxy-8-methoxy-2-phenyl-4H-1-benzopyran-4-one5,7-dihydroxy-8-methoxy-2-phenyl-4H-chromen-4-one5,7-dihydroxy-8-methoxy-2-phenyl-chromone5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one5-18-04-00571 (Beilstein Handbook Reference)632-85-9632W859AC-20338AC1NQYXJAIDS-001403AKOS015917860AN-46964BDBM50140257BG01576594BN0711BRN 0287152C-17890C10197CCG-208499CHEBI:10043CHEMBL16171CS-3959CTK5B8471D00MXSDTXSID70212557FLAVONE, 5,7-DIHYDROXY-8-METHOXY-FT-0603499GP7400HMS2270G08HY-N0400I14-8669IN1943LMPK12111330LS-68974MCULE-9854289767MFCD00017736MFCD12828871MLS002473006MolPort-001-742-489N1283NCGC00247464-01NCI60_040649NSC717845Norwogonin 8-methyl etherPOK93PO28WQ-100730SC-25044SCHEMBL139083SMR001397111SR-05000002216SR-05000002216-2ST077088TR-021802UNII-POK93PO28WV1530VogoninXLTFNNCXVBYBSX-UHFFFAOYSA-NZB015158ZINC111327191ZINC899093s4743wagonin毡帽黄芩;柴胡;鳝藤;黄芩;传黄芩;黄连;丽江黄芩;川黄芩;半枝莲;银柴胡;店黄芩;红柴胡;甘肃黄芩;黄柏;黏毛黄芩ZHAN MAO HUANG QIN;Bupleurum chinense;SHAN TENG;HUANG QIN;CHUAN HUANG QIN;LI JIANG HUANG QIN;BAN ZHI LIAN;YIN CHAI HU;DIAN HUANG QIN;DIANG GUANG QIN;HONG CHAI HU;GAN SU HUANG QINViscidhair Skullcap;Radix Bupleuri;Common Anodendron;Baikal Skullcap;St. Johnswortleaf Skullcap;Coptis chinensis;Likiang Skullcap ;Barbed Skullcap;Lanceolate Starwort;Yunnan Skullcap;Red Thorowax;Rehder Skullcap ;Phellodendron chinense

Cross References

Trusted external identifiers retained for this final record.

Cas

632-85-9

Hit

C0485

Herb

HBIN048372

Npass

NPC131624

Tcmid

22702

Tcmsp

MOL000173

Sym Map

SMIT00392

Tcm Id

10911660116611166211663116641166511666116671166811755117561175713737137381373913740137411374213743137441374513746137471374813749137501375113752137531375413755137561375713758137591376015281152821542615498154991550015501155021550715508159391594015941159421594315944159451594617128171291713017131171321713317134171971719817199189431894418945189461894718948189491895018951189521895318954189551895618957189581895918960207652076620767207682090620907242812428224283242842428524286242872428824289242902429124292242932429424295

Pub Chem

5281703

Tcmbank

TCMBANKIN036835TCMBANKIN054428

Etcm Ingredient

Wogonin

Itcmdb Generated

ITX-INGREDIENT-C90A18AE409CITX-INGREDIENT-4E0F09185A3E

Attributes

Merged source attributes and domain-specific metadata.

3.78494

2.08335

2.1899

Bic

0.76398

Cic

0.60737

Phi

3.40385

Sic

0.86171

Log D

2.63

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredients

Alog P

2.636

Chi 0

14.9828

Chi 1

10.1134

Chi 2

9.11043

In Ch I

InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3

Mol Wt

284.267

Pmi X

145.256

Cas Id

632-85-9

Energy

39.18

Sc 3 C

Sc 3 P

Smiles

COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O

Zagreb

112

37 Flag

Chi 3 C

1.42371

Chi 3 P

7.87028

Chi V 0

11.1606

Chi V 1

6.23734

Chi V 2

4.49311

C Count

Kappa 1

15.879

Kappa 2

6.62993

Kappa 3

3.06238

Mol Log P

2.879800000000003

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

76.897

Chi 3 Ch

Dipole X

-1.5689

Dipole Y

-1.05895

Dipole Z

-0.00049

Iac Mean

1.44957

In Ch Ikey

XLTFNNCXVBYBSX-UHFFFAOYSA-N

Is Chiral

Ob Score

30.68456730.6845670630.685

Suppress

Tcm Name

毡帽黄芩;柴胡;鳝藤;黄芩;传黄芩;黄连;丽江黄芩;川黄芩;半枝莲;银柴胡;店黄芩;红柴胡;甘肃黄芩;黄柏;黏毛黄芩

Admet Bbb

-0.554

Chi V 3 C

0.49484

Chi V 3 P

3.17854

Es Sum D O

12.215

Es Sum T N

E Adj Equ

287.194

E Adj Mag

398.93

Hba Count

Hbd Count

Iac Total

47.8358

Jurs Rasa

0.70167

Jurs Rncg

0.18487

Jurs Rncs

7.32935

Jurs Rpcg

0.21494

Jurs Rpcs

1.66129

Jurs Rpsa

0.29832

Jurs Sasa

446.791

Jurs Tasa

313.501

Jurs Tpsa

133.29

Num Atoms

Num Bonds

Num Rings

Shadow Xy

80.0983

Shadow Xz

36.6891

Shadow Yz

28.0865

Shadow Nu

3.84568

Tcm Name2

ZHAN MAO HUANG QIN;Bupleurum chinense;SHAN TENG;HUANG QIN;CHUAN HUANG QIN;LI JIANG HUANG QIN;BAN ZHI LIAN;YIN CHAI HU;DIAN HUANG QIN;DIANG GUANG QIN;HONG CHAI HU;GAN SU HUANG QIN

V Adj Equ

212.785

V Adj Mag

254.084

Mol2 Path

/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄芩/structure/wogonin.mol2

Reference

2, 658, 660, 3498, 4415, 4416, 5369, 5501, 5508

Chi V 3 Ch

Dipole Mag

1.89282

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

19.633

Es Sum Ss O

10.732

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

13.6629

Kappa 2 Am

5.23174

Kappa 3 Am

2.28144

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

10.118

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

0.067

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.299

Es Sum Dss C

-0.082

Es Sum S Ch3

1.347

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-127.976

Jurs Dpsa 3

62.7489

Jurs Fnsa 1

0.64321

Jurs Fnsa 2

-1.2523

Jurs Fnsa 3

-0.1206

Jurs Fpsa 1

0.35678

Jurs Fpsa 2

0.321

Jurs Fpsa 3

0.01984

Jurs Pnsa 1

287.384

Jurs Pnsa 2

-559.512

Jurs Pnsa 3

-53.882

Jurs Ppsa 1

159.407

Jurs Ppsa 3

8.86686

Jurs Wnsa 1

128.4

Jurs Wnsa 2

-249.985

Jurs Wnsa 3

-24.074

Jurs Wpsa 1

71.2217

Jurs Wpsa 3

3.96163

Num Pi Bonds

Tcm Name En

Admet Psa 2 D

76.791

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

2.636

Admet Ext Ppb

0.973429

Drug Likeness

0.756

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

2.76397

Shadow Xyfrac

0.60101

Shadow Xzfrac

0.82491

Shadow Yzfrac

0.81045

Strain Energy

36.66

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

284.068

Molecular Sasa

459.962

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.0783

Shadow Ylength

10.1904

Shadow Zlength

3.40076

Admet Bbb Level

Isomeric Smiles

COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O

Molecular Savol

410.448

Molecule Weight

284.28

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.89107

Admet Solubility

-3.428

Canonical Smiles

COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O

Herb Alias Names

632-85-95,7-Dihydroxy-8-methoxyflavoneVogonin4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-methoxy-2-phenyl-5,7-dihydroxy-8-methoxy-2-phenyl-4H-chromen-4-oneNorwogonin 8-methyl ether5,7-dihydroxy-8-methoxy-2-phenylchromen-4-oneUNII-POK93PO28WFLAVONE, 5,7-DIHYDROXY-8-METHOXY-

Minimized Energy

2.52

Molecular Weight

284.070

Molecular Volume

208.2

Molecular Weight

284.26

Molecule Formula

C16H12O5|C16H13O+5

Num Macro Chains

Molecular Formula

C16H12O5

Molecular Formula

C16H12O5

Molecular Formula

C16H12O5

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

126.555

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.77

Admet Ext Hepatotoxic

-0.328742

Admet Unknown Alog P98

Molecular Surface Area

270.53

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

75.99

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.275

Admet Ext Ppb Applicability#Md

11.3931

Fda Maximum Daily Dose (Fdamdd)

0.083

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.8346

Admet Ext Ppb Applicability#Mdpvalue

0.293527

Molecular Fractional Polar Surface Area

0.28

Admet Ext Hepatotoxic Applicability#Md

11.5197

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.00045

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.001044

Quantitative Estimate Of Drug Likeness（Qed）

0.756