IngredientID 14666

Taxifolin

C15H12O7

Relationship Network

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

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

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14666
Core Entity Id: 19467
Source Entity Count: 1
Preferred Name: Taxifolin
Name En
Pubchem Id: 439533
Smiles Canonical: C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
Molecular Formula: C15H12O7
Molecular Weight: 304.2540
Inchikey: CXQWRCVTCMQVQX-CABCVRRESA-N
Inchi: InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1
Isomeric Smiles: C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
Cas Id: 480-18-2
Ob Score: 57.8416
Mol Logp: 1.1863
Num H Donors: 5
Num H Acceptors: 7
Num Rotatable Bonds: 1
Drug Likeness: 0.5010
Polar Surface Area: 127.4500
Molecular Volume: 219.8600
Alogp: 1.4790

Names

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

Name

(-)-Taxifolin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(-)-Taxifolin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(-)-taxifolin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(-)-taxifolin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cis-Dihydroquercetin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cis-dihydro quercetin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cis-dihydroquercetin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cis-dihydroquercetin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Taxifolin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

taxifolin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

苦蔘

Role

TCM_name

Source

TCMBank

Preferred

Name

Sophora flavescens

Role

TCM_name_en

Source

TCMBank

Preferred

Name

()-Taxifolin

Role

alias

Source

TCMBank

Preferred

Name

(+)-(2S,3R)-epitaxifolin

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Dihydroquercetin

Role

alias

Source

TCMBank

Preferred

Name

(+)-EPITAXIFOLIN

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-EPITAXIFOLIN

Role

alias

Source

HERB_v2

Preferred

Name

(+)-Taxifolin

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-Taxifolin

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Dihydroquercetin

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Dihydroquercetin

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-chromanone

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R)-3,3',4',5,7-Pentahydroxyflavanone

Role

alias

Source

TCMBank

Preferred

Name

(2R,3R)-Dihydroquercetin

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R)-Dihydroquercetin

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R)-TRANS-DIHYDROQUERCETIN

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S)-epitaxifolin

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R)-Epitaxifolin

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R)-dihydroquercetin

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R)-dihydroquercetin

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

(?)-Epitaxifolin

Role

alias

Source

TCMBank

Preferred

Name

111003-33-9

Role

alias

Source

HERB_v2

Preferred

Name

111003-33-9

Role

alias

Source

itcmdb_public

Preferred

Name

153666-25-2

Role

alias

Source

itcmdb_public

Preferred

Name

153666-25-2

Role

alias

Source

HERB_v2

Preferred

Name

17654-26-1 (DELETED)

Role

alias

Source

TCMBank

Preferred

Name

20254-28-8 (DELETED)

Role

alias

Source

TCMBank

Preferred

Name

24198-97-8

Role

alias

Source

HERB_v2

Preferred

Name

24198-97-8

Role

alias

Source

itcmdb_public

Preferred

Name

3,3′,4′,5,7-Pentahydroxyflavanone

Role

alias

Source

TCMBank

Preferred

Name

480-18-2

Role

alias

Source

itcmdb_public

Preferred

Name

480-18-2

Role

alias

Source

TCMBank

Preferred

Name

480-18-2

Role

alias

Source

HERB_v2

Preferred

Name

78666_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

7IV7P3JAR3

Role

alias

Source

itcmdb_public

Preferred

Name

7IV7P3JAR3

Role

alias

Source

HERB_v2

Preferred

Name

AB00698321-05

Role

alias

Source

TCMBank

Preferred

Name

AC1LEHLM

Role

alias

Source

TCMBank

Preferred

Name

ACon1_000239

Role

alias

Source

TCMBank

Preferred

Name

AIDS003061

Role

alias

Source

TCMBank

Preferred

Name

AJ-11152

Role

alias

Source

TCMBank

Preferred

Name

C01617

Role

alias

Source

TCMBank

Preferred

Name

CCG-100843

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:17948

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:32330

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:32330

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:41963

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:41963

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:75747

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL221328

Role

alias

Source

TCMBank

Preferred

Name

CPD000499525

Role

alias

Source

TCMBank

Preferred

Name

DQH

Role

alias

Source

TCMBank

Preferred

Name

Dihydroquercetin, (-)-(2S,3S)-

Role

alias

Source

itcmdb_public

Preferred

Name

Dihydroquercetin, (-)-(2S,3S)-

Role

alias

Source

HERB_v2

Preferred

Name

Distylin

Role

alias

Source

HERB_v2

Preferred

Name

Distylin

Role

alias

Source

itcmdb_public

Preferred

Name

HMS2051I06

Role

alias

Source

TCMBank

Preferred

Name

Lavitol

Role

alias

Source

itcmdb_public

Preferred

Name

Lavitol

Role

alias

Source

HERB_v2

Preferred

Name

Lopac-T-4512

Role

alias

Source

HERB_v2

Preferred

Name

Lopac-T-4512

Role

alias

Source

itcmdb_public

Preferred

Name

MEGxp0_000741

Role

alias

Source

TCMBank

Preferred

Name

MLS000759526

Role

alias

Source

TCMBank

Preferred

Name

MLS000759539

Role

alias

Source

TCMBank

Preferred

Name

MLS001066341

Role

alias

Source

TCMBank

Preferred

Name

MLS001074712

Role

alias

Source

TCMBank

Preferred

Name

MLS001423978

Role

alias

Source

TCMBank

Preferred

Name

NC00093

Role

alias

Source

TCMBank

Preferred

Name

SAM001246760

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL1707803

Role

alias

Source

TCMBank

Preferred

Name

SMR000466389

Role

alias

Source

TCMBank

Preferred

Name

SMR000499525

Role

alias

Source

TCMBank

Preferred

Name

STOCK1N-51590

Role

alias

Source

TCMBank

Preferred

Name

T4512_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

Taxifoliol

Role

alias

Source

HERB_v2

Preferred

Name

Taxifoliol

Role

alias

Source

itcmdb_public

Preferred

Name

ZB003534

Role

alias

Source

TCMBank

Preferred

Name

ZINC00105077

Role

alias

Source

TCMBank

Preferred

Name

ZINC105086

Role

alias

Source

TCMBank

Preferred

Name

trans-Dihydroquercetin

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

2.清热燥湿药(10-10)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and dampness-drying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(-)-TaxifolinCis-DihydroquercetinCis-dihydro quercetin苦蔘Sophora flavescens()-Taxifolin(+)-(2S,3R)-epitaxifolin(+)-Dihydroquercetin(+)-EPITAXIFOLIN(+)-Taxifolin(-)-Dihydroquercetin(2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE(2R,3R)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-chromanone(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-one(2R,3R)-3,3',4',5,7-Pentahydroxyflavanone(2R,3R)-Dihydroquercetin(2R,3R)-TRANS-DIHYDROQUERCETIN(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one(2R,3S)-epitaxifolin(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one(2S,3R)-Epitaxifolin(2S,3R)-dihydroquercetin(2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one(?)-Epitaxifolin111003-33-9153666-25-217654-26-1 (DELETED)20254-28-8 (DELETED)24198-97-83,3′,4′,5,7-Pentahydroxyflavanone480-18-278666_FLUKA7IV7P3JAR3AB00698321-05AC1LEHLMACon1_000239AIDS003061AJ-11152C01617CCG-100843CHEBI:17948CHEBI:32330CHEBI:41963CHEBI:75747CHEMBL221328CPD000499525DQHDihydroquercetin, (-)-(2S,3S)-DistylinHMS2051I06LavitolLopac-T-4512MEGxp0_000741MLS000759526MLS000759539MLS001066341MLS001074712MLS001423978NC00093SAM001246760SCHEMBL1707803SMR000466389SMR000499525STOCK1N-51590T4512_SIGMATaxifoliolZB003534ZINC00105077ZINC105086trans-Dihydroquercetin2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

480-18-2

Hit

C0587

Herb

HBIN020852HBIN023970HBIN045672HBIN045673

Npass

NPC240476NPC246162NPC9743

Tcmid

23050383994077156987025

Tcmsp

MOL001736MOL004576MOL004580MOL008421

Sym Map

SMIT00564SMIT04105SMIT06470SMIT09714SMIT15086

Tcm Id

121221414814149141501415114152141531605217394383995698615

Pub Chem

4395334437585321695712316

Tcmbank

TCMBANKIN054344TCMBANKIN058151

Etcm Ingredient

(+)-TAXIFOLIN(-)-taxifolinCis-dihydro quercetin

Itcmdb Generated

ITX-INGREDIENT-20696C1EF74CITX-INGREDIENT-61BC07E66CA1ITX-INGREDIENT-AC411165B0B1ITX-INGREDIENT-DC88E9133F41

Attributes

Merged source attributes and domain-specific metadata.

3.57262

2.00157

2.10874

Bic

0.72113

Cic

0.8868

Phi

3.53193

Sic

0.80113

Log D

1.355

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.479

Chi 0

16.0161

Chi 1

10.3799

Chi 2

10.0368

In Ch I

InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m1/s1InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1

Mol Wt

304.254

Pmi X

140.088

Cas Id

480-18-2

Energy

38.81

Sc 3 C

Sc 3 P

Smiles

C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)Oc1(O[H])c([H])c(O[C@@]([H])(c2c([H])c([H])c(O[H])c(O[H])c2[H])[C@]([H])(O[H])C3=O)c3c(O[H])c1[H]

Zagreb

120

37 Flag

Chi 3 C

1.9612

Chi 3 P

8.61163

Chi V 0

11.094

Chi V 1

6.34999

Chi V 2

4.93372

C Count

Kappa 1

16.8438

Kappa 2

6.48148

Kappa 3

3.16534

Mol Log P

1.186300000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

73.461

Chi 3 Ch

Dipole X

0.29373

Dipole Y

3.96598

Dipole Z

-0.0047

Iac Mean

1.52056

In Ch Ikey

CXQWRCVTCMQVQX-CABCVRRESA-NCXQWRCVTCMQVQX-GJZGRUSLSA-NCXQWRCVTCMQVQX-LSDHHAIUSA-N

Is Chiral

Ob Score

57.8415657.8415603457.84260.50660.5062169266.4369979566.437

Suppress

Tcm Name

苦蔘

Chi V 3 C

0.68733

Chi V 3 P

3.44985

Es Sum D O

12.2

Es Sum T N

E Adj Equ

313.093

E Adj Mag

444.235

Hba Count

Hbd Count

Iac Total

51.6993

Jurs Rasa

0.43103

Jurs Rncg

0.14888

Jurs Rncs

5.10474

Jurs Rpcg

0.19726

Jurs Rpcs

1.28643

Jurs Rpsa

0.56896

Jurs Sasa

458.362

Jurs Tasa

197.568

Jurs Tpsa

260.794

Num Atoms

Num Bonds

Num Rings

Shadow Xy

81.4002

Shadow Xz

41.5644

Shadow Yz

27.156

Shadow Nu

3.38184

V Adj Equ

225.723

V Adj Mag

268.078

Mol2 Path

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

Chi V 3 Ch

Dipole Mag

3.97684

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

48.107

Es Sum Ss O

5.473

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

14.7926

Kappa 2 Am

5.25279

Kappa 3 Am

2.4523

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

5.847

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-1.611

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-0.768

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-321.658

Jurs Dpsa 3

102.296

Jurs Fnsa 1

0.85087

Jurs Fnsa 2

-2.18181

Jurs Fnsa 3

-0.20621

Jurs Fpsa 1

0.14912

Jurs Fpsa 2

0.15051

Jurs Fpsa 3

0.01696

Jurs Pnsa 1

390.01

Jurs Pnsa 2

-1000.06

Jurs Pnsa 3

-94.5185

Jurs Ppsa 1

68.3519

Jurs Ppsa 3

7.77754

Jurs Wnsa 1

178.766

Jurs Wnsa 2

-458.389

Jurs Wnsa 3

-43.3237

Jurs Wpsa 1

31.3299

Jurs Wpsa 3

3.56493

Num Pi Bonds

Tcm Name En

Sophora flavescens

Level1 Name

2.清热药(64-64)

Level2 Name

2.清热燥湿药(10-10)

Admet Psa 2 D

130.308

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

-2.751

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.479

Admet Ext Ppb

-10.3546

Drug Likeness

0.501

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

3.36161

Shadow Xyfrac

0.6487

Shadow Xzfrac

0.74465

Shadow Yzfrac

0.73188

Strain Energy

34.45

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

304.058

Molecular Sasa

452.578

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.7392

Shadow Ylength

9.13303

Shadow Zlength

4.06263

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and dampness-drying medicinal

Admet Bbb Level

Isomeric Smiles

C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC1=CC(=C(C=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC1=CC(=C(C=C1[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O

Molecular Savol

404.465

Molecule Weight

304.27

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.6928

Admet Solubility

-2.492

Canonical Smiles

C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O

Herb Alias Names

(+)-EPITAXIFOLIN(+)-(2S,3R)-epitaxifolinCHEBI:32330(2S,3R)-Epitaxifolin(2S,3R)-dihydroquercetin(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one153666-25-2Lopac-T-4512

Minimized Energy

4.36

Molecular Weight

302.080304.060

Molecular Volume

219.86

Molecular Weight

304.25 g/mol304.252

Num Macro Chains

Molecular Formula

C15H12O7C16H14O6

Molecular Formula

C15H12O7

Molecular Formula

C15H12O7

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

227.029

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.457

Admet Ext Hepatotoxic

-0.639336

Admet Unknown Alog P98

Molecular Surface Area

272.86

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

127.45

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.501

Admet Ext Ppb Applicability#Md

11.9834

Fda Maximum Daily Dose (Fdamdd)

0.1440.423

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.9505

Admet Ext Ppb Applicability#Mdpvalue

0.098234

Molecular Fractional Polar Surface Area

0.467

Admet Ext Hepatotoxic Applicability#Md

10.7229

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000002

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.014407

Quantitative Estimate Of Drug Likeness（Qed）

0.5010.603