IngredientID 16104

Daidzein

C15H10O4

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 4Herb: 12Ingredient: 1Reference: 8Target: 13Links: 37

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16104
Core Entity Id: 21068
Source Entity Count: 1
Preferred Name: Daidzein
Name En
Pubchem Id: 5281708
Smiles Canonical: O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
Molecular Formula: C15H10O4
Molecular Weight: 254.2410
Inchikey: ZQSIJRDFPHDXIC-UHFFFAOYSA-N
Inchi: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
Isomeric Smiles: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O
Cas Id: 486-66-8
Ob Score: 19.4410
Mol Logp: 2.8712
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 1
Drug Likeness: 0.7000
Polar Surface Area: 66.7600
Molecular Volume: 180.7600
Alogp: 2.3820

Names

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

Name

Daiclzein

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Daiclzein

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Daidzein

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Daidzein

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Daidzein

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Daidzein

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

daiclzein

Role

preferred

Source

TCMBank

Preferred

Yes

Name

daidzein

Role

preferred

Source

TCMBank

Preferred

Yes

Name

香橼

Role

TCM_name

Source

TCMBank

Preferred

Name

Citrus wilsonii Tanaka

Role

TCM_name2

Source

TCMBank

Preferred

Name

XIANG YUAN

Role

TCM_name_en

Source

TCMBank

Preferred

Name

4',7-Dihydroxyisoflavone

Role

alias

Source

itcmdb_public

Preferred

Name

4',7-Dihydroxyisoflavone

Role

alias

Source

HERB_v2

Preferred

Name

486-66-8

Role

alias

Source

HERB_v2

Preferred

Name

486-66-8

Role

alias

Source

itcmdb_public

Preferred

Name

486-66-8

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

4′,7-Dihydroxy- iso- flavone

Role

alias

Source

TCMBank

Preferred

Name

5-18-04-00089 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

7,4'-Dihydroxyisoflavone

Role

alias

Source

TCMBank

Preferred

Name

7,4'-Dihydroxyisoflavone

Role

alias

Source

HERB_v2

Preferred

Name

7,4'-Dihydroxyisoflavone

Role

alias

Source

itcmdb_public

Preferred

Name

7-Hydroxy-3-(4-hydroxy- phenyl)- chromone

Role

alias

Source

TCMBank

Preferred

Name

7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone

Role

alias

Source

HERB_v2

Preferred

Name

7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone

Role

alias

Source

itcmdb_public

Preferred

Name

7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone

Role

alias

Source

TCMBank

Preferred

Name

7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

Role

alias

Source

HERB_v2

Preferred

Name

7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

Role

alias

Source

TCMBank

Preferred

Name

7-hydroxy-3-(4-hydroxyphenyl)-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

ACon0_001477

Role

alias

Source

TCMBank

Preferred

Name

ACon1_000543

Role

alias

Source

TCMBank

Preferred

Name

AIDS-059333

Role

alias

Source

TCMBank

Preferred

Name

BRN 0231523

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_001741

Role

alias

Source

TCMBank

Preferred

Name

BiomolKI2_000066

Role

alias

Source

TCMBank

Preferred

Name

BiomolKI_000060

Role

alias

Source

TCMBank

Preferred

Name

C10208

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 7600

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:28197

Role

alias

Source

TCMBank

Preferred

Name

D7802_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

Daidzein

Role

alias

Source

TCMBank

Preferred

Name

Daidzein (4',7-Dihydroxyisoflavone)

Role

alias

Source

TCMBank

Preferred

Name

Daidzein (6CI)

Role

alias

Source

TCMBank

Preferred

Name

Daidzeol

Role

alias

Source

HERB_v2

Preferred

Name

Daidzeol

Role

alias

Source

itcmdb_public

Preferred

Name

Daidzeol

Role

alias

Source

TCMBank

Preferred

Name

DivK1c_001023

Role

alias

Source

TCMBank

Preferred

Name

EINECS 207-635-4

Role

alias

Source

TCMBank

Preferred

Name

EU-0100412

Role

alias

Source

TCMBank

Preferred

Name

IDI1_001023

Role

alias

Source

TCMBank

Preferred

Name

Isoflavone, 4',7-dihydroxy- (8CI)

Role

alias

Source

TCMBank

Preferred

Name

K 251b

Role

alias

Source

TCMBank

Preferred

Name

KBio1_001023

Role

alias

Source

TCMBank

Preferred

Name

KBio2_000735

Role

alias

Source

TCMBank

Preferred

Name

KBio2_003303

Role

alias

Source

TCMBank

Preferred

Name

KBio2_005871

Role

alias

Source

TCMBank

Preferred

Name

KBio3_001241

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_002432

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_000735

Role

alias

Source

TCMBank

Preferred

Name

Lopac-D-7802

Role

alias

Source

TCMBank

Preferred

Name

Lopac0_000412

Role

alias

Source

TCMBank

Preferred

Name

MEGxm0_000123

Role

alias

Source

TCMBank

Preferred

Name

NCGC00015365-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00025156-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00025156-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00025156-04

Role

alias

Source

TCMBank

Preferred

Name

NCGC00025156-05

Role

alias

Source

TCMBank

Preferred

Name

NCGC00025156-07

Role

alias

Source

TCMBank

Preferred

Name

NCGC00025156-09

Role

alias

Source

TCMBank

Preferred

Name

NINDS_001023

Role

alias

Source

TCMBank

Preferred

Name

Oprea1_182317

Role

alias

Source

TCMBank

Preferred

Name

Oprea1_305345

Role

alias

Source

TCMBank

Preferred

Name

S00273

Role

alias

Source

TCMBank

Preferred

Name

SDCCGMLS-0066422.P001

Role

alias

Source

TCMBank

Preferred

Name

SMP1_000089

Role

alias

Source

TCMBank

Preferred

Name

SPBio_000205

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM200789

Role

alias

Source

TCMBank

Preferred

Name

ST057515

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_000053

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_000191

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001964

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_000857

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_000255

Role

alias

Source

TCMBank

Preferred

Name

Tocris-1417

Role

alias

Source

TCMBank

Preferred

Name

UPCMLD-DP052:001

Role

alias

Source

TCMBank

Preferred

Name

ZINC00047551

Role

alias

Source

TCMBank

Preferred

Name

nchembio.2007.28-comp31

Role

alias

Source

TCMBank

Preferred

Name

nchembio.76-comp16

Role

alias

Source

TCMBank

Preferred

Name

5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

板蓝根;甘草;葫芦巴;淡豆豉

Role

TCM_name

Source

TCMBank

Preferred

Name

Glycyrrhiza glabra

Role

TCM_name2

Source

TCMBank

Preferred

Name

Isatis indigotica;Radix Glycyrrhizae;Trigonella foenum-graecum;Semen Sojae Praepatum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

formononetin

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

三消草

Role

TCM_name

Source

TCMBank

Preferred

Name

SAN XIAO CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

White Clover

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Daidzei

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Daiclzein香橼Citrus wilsonii TanakaXIANG YUAN4',7-Dihydroxyisoflavone486-66-84H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-4′,7-Dihydroxy- iso- flavone5-18-04-00089 (Beilstein Handbook Reference)7,4'-Dihydroxyisoflavone7-Hydroxy-3-(4-hydroxy- phenyl)- chromone7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one7-hydroxy-3-(4-hydroxyphenyl)-4-chromenone7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one7-hydroxy-3-(4-hydroxyphenyl)chromen-4-oneACon0_001477ACon1_000543AIDS-059333BRN 0231523BSPBio_001741BiomolKI2_000066BiomolKI_000060C10208CCRIS 7600CHEBI:28197D7802_SIGMADaidzein (4',7-Dihydroxyisoflavone)Daidzein (6CI)DaidzeolDivK1c_001023EINECS 207-635-4EU-0100412IDI1_001023Isoflavone, 4',7-dihydroxy- (8CI)K 251bKBio1_001023KBio2_000735KBio2_003303KBio2_005871KBio3_001241KBioGR_002432KBioSS_000735Lopac-D-7802Lopac0_000412MEGxm0_000123NCGC00015365-01NCGC00025156-01NCGC00025156-02NCGC00025156-04NCGC00025156-05NCGC00025156-07NCGC00025156-09NINDS_001023Oprea1_182317Oprea1_305345S00273SDCCGMLS-0066422.P001SMP1_000089SPBio_000205SPECTRUM200789ST057515Spectrum2_000053Spectrum3_000191Spectrum4_001964Spectrum5_000857Spectrum_000255Tocris-1417UPCMLD-DP052:001ZINC00047551nchembio.2007.28-comp31nchembio.76-comp165.理气药(22-22)qi-regulating medicinal板蓝根;甘草;葫芦巴;淡豆豉Glycyrrhiza glabraIsatis indigotica;Radix Glycyrrhizae;Trigonella foenum-graecum;Semen Sojae Praepatumformononetin2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal三消草SAN XIAO CAOWhite CloverDaidzei

Cross References

Trusted external identifiers retained for this final record.

Cas

486-66-8

Hit

C1278

Herb

HBIN022575HBIN022577HBIN022576

Npass

NPC234560

Tcmid

460333206

Tcmsp

MOL000390

Sym Map

SMIT00036

Tcm Id

12697126981269912700127011270212703127041270512706127071270812709127101271112712127131271412715145161451714518145191452014521145221798317984179851798617987179881798917990179911799217993179941799517996179972219922200222012220251965197

Pub Chem

5281708

Tcmbank

TCMBANKIN012839TCMBANKIN036832TCMBANKIN054685TCMBANKIN054755TCMBANKIN058229

Etcm Ingredient

Daidzein

Itcmdb Generated

ITX-INGREDIENT-152CE6B71DB9ITX-INGREDIENT-11600A77ABD6ITX-INGREDIENT-F83AEDFAF7BF

Attributes

Merged source attributes and domain-specific metadata.

3.22109

1.97496

2.04939

Bic

0.66305

Cic

1.02683

Phi

2.7565

Sic

0.75827

Log D

1.778

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredients,Metabolic ingredients,QC ingredients

Alog P

2.382

Chi 0

13.4054

Chi 1

9.14786

Chi 2

8.46243

In Ch I

InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H

Mol Wt

254.241

Pmi X

50.32

Cas Id

486-66-8

Energy

30.51

Sc 3 C

Sc 3 P

Smiles

c1([H])c(C(=O)C(c2c([H])c([H])c(O[H])c([H])c2[H])=C([H])O3)c3c([H])c(O[H])c1[H]

Zagreb

102

37 Flag

Chi 3 C

1.37529

Chi 3 P

7.1909

Chi V 0

9.82972

Chi V 1

5.68924

Chi V 2

4.20583

C Count

Kappa 1

13.9592

Kappa 2

5.78

Kappa 3

2.88

Mol Log P

2.871200000000002

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

69.128

Chi 3 Ch

Dipole X

-1.02253

Dipole Y

2.21175

Dipole Z

-0.00046

Iac Mean

1.41582

In Ch Ikey

ZQSIJRDFPHDXIC-UHFFFAOYSA-N

Is Chiral

Ob Score

19.44119.4410626619.441063

Suppress

Tcm Name

香橼

Admet Bbb

-0.491

Chi V 3 C

0.48669

Chi V 3 P

2.9365

Es Sum D O

12.32

Es Sum T N

E Adj Equ

253.051

E Adj Mag

354.413

Hba Count

Hbd Count

Iac Total

41.0588

Jurs Rasa

0.62769

Jurs Rncg

0.22805

Jurs Rncs

11.729

Jurs Rpcg

0.3283

Jurs Rpcs

2.45815

Jurs Rpsa

0.3723

Jurs Sasa

414.414

Jurs Tasa

260.124

Jurs Tpsa

154.29

Num Atoms

Num Bonds

Num Rings

Shadow Xy

71.5212

Shadow Xz

42.3892

Shadow Yz

17.948

Shadow Nu

4.44646

Tcm Name2

Citrus wilsonii Tanaka

V Adj Equ

187.272

V Adj Mag

226.477

Mol2 Path

/TCM_database/5.理气药(22-22)/香橼/Citrus wilsonii Tanaka/Structures/daidzein.mol2

Reference

2, 4, 658, 660, 4415, 4630, 5077, 5247, 5508

Chi V 3 Ch

Dipole Mag

2.43668

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

18.593

Es Sum Ss O

5.366

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

11.7999

Kappa 2 Am

4.43848

Kappa 3 Am

2.08303

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

10.685

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.601

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.357

Es Sum Dss C

0.24

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-282.058

Jurs Dpsa 3

64.2446

Jurs Fnsa 1

0.8403

Jurs Fnsa 2

-1.32952

Jurs Fnsa 3

-0.14219

Jurs Fpsa 1

0.15969

Jurs Fpsa 2

0.09621

Jurs Fpsa 3

0.01283

Jurs Pnsa 1

348.236

Jurs Pnsa 2

-550.971

Jurs Pnsa 3

-58.9241

Jurs Ppsa 1

66.1782

Jurs Ppsa 3

5.3205

Jurs Wnsa 1

144.314

Jurs Wnsa 2

-228.33

Jurs Wnsa 3

-24.419

Jurs Wpsa 1

27.4252

Jurs Wpsa 3

2.20489

Num Pi Bonds

Tcm Name En

XIANG YUAN

Level1 Name

5.理气药(22-22)

Level2 Name

3.清热解毒药(30-30)

Admet Psa 2 D

67.861

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

2.382

Admet Ext Ppb

-3.90351

Drug Likeness

0.7

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

3.28433

Shadow Xyfrac

0.69135

Shadow Xzfrac

0.82456

Shadow Yzfrac

0.77142

Strain Energy

31.59

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

254.058

Molecular Sasa

423.776

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

15.119

Shadow Ylength

6.84243

Shadow Zlength

3.40023

Level1 Name En

qi-regulating medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Admet Bbb Level

Isomeric Smiles

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O

Molecular Savol

379.63

Molecule Weight

254.25

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.16913

Admet Solubility

-3.036

Canonical Smiles

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O

Minimized Energy

-1.08

Molecular Weight

254.060

Molecular Volume

180.76

Molecular Weight

254.238254.24

Molecule Formula

C15H10O4|C21H20O9

Num Macro Chains

Molecular Formula

C15H10O4

Molecular Formula

C15H10O4

Molecular Formula

C15H10O4

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

120.524

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.854

Admet Ext Hepatotoxic

2.54924

Admet Unknown Alog P98

Molecular Surface Area

235.84

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

66.76

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.284

Admet Ext Ppb Applicability#Md

10.3454

Fda Maximum Daily Dose (Fdamdd)

0.188

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

8.5306

Admet Ext Ppb Applicability#Mdpvalue

0.798859

Molecular Fractional Polar Surface Area

0.283

Admet Ext Hepatotoxic Applicability#Md

7.31472

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.5748

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.984675

Quantitative Estimate Of Drug Likeness（Qed）

0.700