IngredientID 19985

Genkwanin

C16H12O5

Relationship Network

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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19985
Core Entity Id: 25393
Source Entity Count: 1
Preferred Name: Genkwanin
Name En
Pubchem Id: 5281617
Smiles Canonical: COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
Molecular Formula: C16H12O5
Molecular Weight: 284.2670
Inchikey: JPMYFOBNRRGFNO-UHFFFAOYSA-N
Inchi: InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
Isomeric Smiles: COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O
Cas Id
Ob Score: 37.1304
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

Genkwanin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Genkwanin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Genkwanin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

genkwanin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

芫花

Role

TCM_name

Source

TCMBank

Preferred

Name

Daphne genkwa

Role

TCM_name_en

Source

TCMBank

Preferred

Name

4',5-Dihydroxy-7-methoxyflavone

Role

alias

Source

HERB_v2

Preferred

Name

4',5-Dihydroxy-7-methoxyflavone

Role

alias

Source

itcmdb_public

Preferred

Name

437-64-9

Role

alias

Source

HERB_v2

Preferred

Name

437-64-9

Role

alias

Source

itcmdb_public

Preferred

Name

5,4'-Dihydroxy-7-methoxyflavone

Role

alias

Source

HERB_v2

Preferred

Name

5,4'-Dihydroxy-7-methoxyflavone

Role

alias

Source

itcmdb_public

Preferred

Name

7-Methoxyapigenin

Role

alias

Source

itcmdb_public

Preferred

Name

7-Methoxyapigenin

Role

alias

Source

HERB_v2

Preferred

Name

7-O-Methylapigenin

Role

alias

Source

HERB_v2

Preferred

Name

7-O-Methylapigenin

Role

alias

Source

itcmdb_public

Preferred

Name

Apigenin 7-methyl ether

Role

alias

Source

HERB_v2

Preferred

Name

Apigenin 7-methyl ether

Role

alias

Source

itcmdb_public

Preferred

Name

Gengkwanin

Role

alias

Source

itcmdb_public

Preferred

Name

Gengkwanin

Role

alias

Source

HERB_v2

Preferred

Name

Gonkwanin

Role

alias

Source

itcmdb_public

Preferred

Name

Gonkwanin

Role

alias

Source

HERB_v2

Preferred

Name

Puddumetin

Role

alias

Source

HERB_v2

Preferred

Name

Puddumetin

Role

alias

Source

itcmdb_public

Preferred

Name

3.泻下药(13-13)

Role

level1_name

Source

TCMBank

Preferred

Name

purgative medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.峻下逐水药(7-7)

Role

level2_name

Source

TCMBank

Preferred

Name

drastic (purgative) water-expelling medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

叫指数为草;极叉开拉瑞阿;三齿拉瑞阿;茵陈蒿;樱桃;光果甘草;芫花;细叶益母草;刺糙苏;迷迭香;益母草

Role

TCM_name

Source

TCMBank

Preferred

Name

JIAO ZHI SHU WEI CAO;JI CHA KAI LA RUI A;SAN CHI LA RUI A;YIN CHEN HAO;YING TAO;GUANG GUO GAN CAO;YUAN HUA;XI YE YI MU CAO;CI CAO SU;MI DIE XIANG;YI MU CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Sticky Clary;Spreading Creosote-bush;Creosote-bush;Capillary Wormwood;Falsesour Cherry;Licorice;Lilac Daphne;Siberian Motherwort;Pungent Jerusalemsage*;Rosemary;Wormwood-like Motherwort

Role

TCM_name_en

Source

TCMBank

Preferred

Name

4',5-Dihydroxy-7-methoxyflavone, AldrichCPR

Role

alias

Source

TCMBank

Preferred

Name

4CN-1073

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one,5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromone

Role

alias

Source

TCMBank

Preferred

Name

5K3I5D6B2B

Role

alias

Source

TCMBank

Preferred

Name

7'O-methyl-apigenin

Role

alias

Source

TCMBank

Preferred

Name

7-Methylapigenin

Role

alias

Source

TCMBank

Preferred

Name

AC1NQYQP

Role

alias

Source

TCMBank

Preferred

Name

ACMC-20amrz

Role

alias

Source

TCMBank

Preferred

Name

AIDS003028

Role

alias

Source

TCMBank

Preferred

Name

AKOS015896775

Role

alias

Source

TCMBank

Preferred

Name

Apigenin 7-O-Methyl Ether

Role

alias

Source

TCMBank

Preferred

Name

Apigenin-7-methylether

Role

alias

Source

TCMBank

Preferred

Name

BDBM50187658

Role

alias

Source

TCMBank

Preferred

Name

BRD-K29160894-001-02-9

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_003042

Role

alias

Source

TCMBank

Preferred

Name

C-57765

Role

alias

Source

TCMBank

Preferred

Name

C10046

Role

alias

Source

TCMBank

Preferred

Name

CCG-38838

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:75718

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL210635

Role

alias

Source

TCMBank

Preferred

Name

CTK4I7720

Role

alias

Source

TCMBank

Preferred

Name

DB-051163

Role

alias

Source

TCMBank

Preferred

Name

DTXSID80195908

Role

alias

Source

TCMBank

Preferred

Name

DivK1c_006931

Role

alias

Source

TCMBank

Preferred

Name

FT-0617186

Role

alias

Source

TCMBank

Preferred

Name

Flavone, 4',5-dihydroxy-7-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

Genkwanin, >=98% (HPLC)

Role

alias

Source

TCMBank

Preferred

Name

Genkwanin, analytical standard

Role

alias

Source

TCMBank

Preferred

Name

Henquanin

Role

alias

Source

TCMBank

Preferred

Name

I07-0230

Role

alias

Source

TCMBank

Preferred

Name

JPMYFOBNRRGFNO-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

KBio1_001875

Role

alias

Source

TCMBank

Preferred

Name

KBio2_000810

Role

alias

Source

TCMBank

Preferred

Name

KBio2_003378

Role

alias

Source

TCMBank

Preferred

Name

KBio2_005946

Role

alias

Source

TCMBank

Preferred

Name

KBio3_002262

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_002193

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_000810

Role

alias

Source

TCMBank

Preferred

Name

LMPK12111018

Role

alias

Source

TCMBank

Preferred

Name

MCULE-4718928065

Role

alias

Source

TCMBank

Preferred

Name

MFCD00017452

Role

alias

Source

TCMBank

Preferred

Name

MolPort-003-665-822

Role

alias

Source

TCMBank

Preferred

Name

N2092

Role

alias

Source

TCMBank

Preferred

Name

NCGC00178332-01

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL866123

Role

alias

Source

TCMBank

Preferred

Name

SPBio_001569

Role

alias

Source

TCMBank

Preferred

Name

ST057642

Role

alias

Source

TCMBank

Preferred

Name

SpecPlus_000835

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_001355

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_001401

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001667

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_000573

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_000330

Role

alias

Source

TCMBank

Preferred

Name

TC-169190

Role

alias

Source

TCMBank

Preferred

Name

UNII-5K3I5D6B2B

Role

alias

Source

TCMBank

Preferred

Name

W1623

Role

alias

Source

TCMBank

Preferred

Name

ZINC00058122

Role

alias

Source

TCMBank

Preferred

Name

ZINC5732375

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

芫花Daphne genkwa4',5-Dihydroxy-7-methoxyflavone437-64-95,4'-Dihydroxy-7-methoxyflavone7-Methoxyapigenin7-O-MethylapigeninApigenin 7-methyl etherGengkwaninGonkwaninPuddumetin3.泻下药(13-13)purgative medicinal3.峻下逐水药(7-7)drastic (purgative) water-expelling medicinal叫指数为草;极叉开拉瑞阿;三齿拉瑞阿;茵陈蒿;樱桃;光果甘草;芫花;细叶益母草;刺糙苏;迷迭香;益母草JIAO ZHI SHU WEI CAO;JI CHA KAI LA RUI A;SAN CHI LA RUI A;YIN CHEN HAO;YING TAO;GUANG GUO GAN CAO;YUAN HUA;XI YE YI MU CAO;CI CAO SU;MI DIE XIANG;YI MU CAOSticky Clary;Spreading Creosote-bush;Creosote-bush;Capillary Wormwood;Falsesour Cherry;Licorice;Lilac Daphne;Siberian Motherwort;Pungent Jerusalemsage*;Rosemary;Wormwood-like Motherwort4',5-Dihydroxy-7-methoxyflavone, AldrichCPR4CN-10734H-1-Benzopyran-4-one,5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-chromenone5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromone5K3I5D6B2B7'O-methyl-apigenin7-MethylapigeninAC1NQYQPACMC-20amrzAIDS003028AKOS015896775Apigenin 7-O-Methyl EtherApigenin-7-methyletherBDBM50187658BRD-K29160894-001-02-9BSPBio_003042C-57765C10046CCG-38838CHEBI:75718CHEMBL210635CTK4I7720DB-051163DTXSID80195908DivK1c_006931FT-0617186Flavone, 4',5-dihydroxy-7-methoxy-Genkwanin, >=98% (HPLC)Genkwanin, analytical standardHenquaninI07-0230JPMYFOBNRRGFNO-UHFFFAOYSA-NKBio1_001875KBio2_000810KBio2_003378KBio2_005946KBio3_002262KBioGR_002193KBioSS_000810LMPK12111018MCULE-4718928065MFCD00017452MolPort-003-665-822N2092NCGC00178332-01SCHEMBL866123SPBio_001569ST057642SpecPlus_000835Spectrum2_001355Spectrum3_001401Spectrum4_001667Spectrum5_000573Spectrum_000330TC-169190UNII-5K3I5D6B2BW1623ZINC00058122ZINC5732375

Cross References

Trusted external identifiers retained for this final record.

Cas

437-64-9

Herb

HBIN027475HBIN011047

Npass

NPC234133

Tcmid

409318288

Tcmsp

MOL005573

Sym Map

SMIT01429SMIT07313

Tcm Id

4132200752270522706

Pub Chem

5281617

Tcmbank

TCMBANKIN038906TCMBANKIN051049TCMBANKIN061728

Itcmdb Generated

ITX-INGREDIENT-10FA95C655D9ITX-INGREDIENT-71A117D5977D

Attributes

Merged source attributes and domain-specific metadata.

3.82088

1.97906

2.07471

Bic

0.77124

Cic

0.57142

Phi

3.40385

Sic

0.8699

Log D

2.21

Sc 0

Sc 1

Sc 2

Alog P

2.636

Chi 0

14.9828

Chi 1

10.0797

Chi 2

9.28911

In Ch I

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

Mol Wt

284.267

Pmi X

104.705

Energy

31.47

Sc 3 C

Sc 3 P

Smiles

c12c(OC(c3c([H])c([H])c(O[H])c([H])c3[H])=C([H])C1=O)c([H])c(OC([H])([H])[H])c([H])c2O[H]

Zagreb

112

37 Flag

Chi 3 C

1.57531

Chi 3 P

7.78422

Chi V 0

11.1606

Chi V 1

6.22537

Chi V 2

4.54143

C Count

Kappa 1

15.879

Kappa 2

6.62993

Kappa 3

3.3471

Mol Log P

2.879800000000002

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

76.897

Chi 3 Ch

Dipole X

-2.50066

Dipole Y

-3.73287

Dipole Z

-0.00037

Iac Mean

1.44957

In Ch Ikey

JPMYFOBNRRGFNO-UHFFFAOYSA-N

Is Chiral

Ob Score

37.13043182

Suppress

Tcm Name

芫花

Admet Bbb

-0.554

Chi V 3 C

0.52973

Chi V 3 P

3.17089

Es Sum D O

12.15

Es Sum T N

E Adj Equ

287.194

E Adj Mag

398.93

Hba Count

Hbd Count

Iac Total

47.8358

Jurs Rasa

0.6468

Jurs Rncg

0.19716

Jurs Rncs

10.309

Jurs Rpcg

0.25026

Jurs Rpcs

1.81334

Jurs Rpsa

0.35319

Jurs Sasa

459.297

Jurs Tasa

297.077

Jurs Tpsa

162.219

Num Atoms

Num Bonds

Num Rings

Shadow Xy

79.8199

Shadow Xz

43.9143

Shadow Yz

22.8369

Shadow Nu

4.56555

Tcm Name2

JIAO ZHI SHU WEI CAO;JI CHA KAI LA RUI A;SAN CHI LA RUI A;YIN CHEN HAO;YING TAO;GUANG GUO GAN CAO;YUAN HUA;XI YE YI MU CAO;CI CAO SU;MI DIE XIANG;YI MU CAO

V Adj Equ

212.785

V Adj Mag

254.084

Mol2 Path

/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/芫花/structure/genkwanin.mol2

Reference

2, 6, 658, 4493, 4744, 5501, 5508, 5535

Chi V 3 Ch

Dipole Mag

4.49305

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

19.181

Es Sum Ss O

10.719

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

13.6629

Kappa 2 Am

5.23174

Kappa 3 Am

2.50558

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

9.184

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.331

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.306

Es Sum Dss C

-0.001

Es Sum S Ch3

1.46

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-135.168

Jurs Dpsa 3

67.474

Jurs Fnsa 1

0.64714

Jurs Fnsa 2

-1.18468

Jurs Fnsa 3

-0.13002

Jurs Fpsa 1

0.35285

Jurs Fpsa 2

0.27252

Jurs Fpsa 3

0.01689

Jurs Pnsa 1

297.232

Jurs Pnsa 2

-544.119

Jurs Pnsa 3

-59.7132

Jurs Ppsa 1

162.064

Jurs Ppsa 3

7.76086

Jurs Wnsa 1

136.518

Jurs Wnsa 2

-249.912

Jurs Wnsa 3

-27.4261

Jurs Wpsa 1

74.4355

Jurs Wpsa 3

3.56453

Num Pi Bonds

Tcm Name En

Daphne genkwa

Level1 Name

3.泻下药(13-13)

Level2 Name

3.峻下逐水药(7-7)

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

0.376404

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

3.02339

Shadow Xyfrac

0.60137

Shadow Xzfrac

0.8319

Shadow Yzfrac

0.78552

Strain Energy

33.51

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

15.5243

Shadow Ylength

8.54981

Shadow Zlength

3.4003

Level1 Name En

purgative medicinal

Level2 Name En

drastic (purgative) water-expelling medicinal

Admet Bbb Level

Isomeric Smiles

COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=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

-1.11524

Admet Solubility

-3.423

Canonical Smiles

COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O

Herb Alias Names

437-64-94',5-Dihydroxy-7-methoxyflavoneGengkwaninPuddumetin7-O-Methylapigenin5,4'-Dihydroxy-7-methoxyflavone7-MethoxyapigeninApigenin 7-methyl etherGonkwanin

Minimized Energy

-2.04

Molecular Volume

208.2

Molecular Weight

284.263

Molecule Formula

C16H12O5|C16H13O5|C16H11O5

Num Macro Chains

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

Link Ingredient Id

1429.0

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

-2.901

Admet Ext Hepatotoxic

1.69871

Admet Unknown Alog P98

Molecular Surface Area

270.6

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

10.8823

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.0201

Admet Ext Ppb Applicability#Mdpvalue

0.548302

Molecular Fractional Polar Surface Area

0.28

Admet Ext Hepatotoxic Applicability#Md

10.6313

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.113555

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.018725