IngredientID 6572

5,6,7-trihy-droxyflavone

C18H20N6O2

Relationship Network

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6572
Core Entity Id: 10483
Source Entity Count: 1
Preferred Name: 5,6,7-trihy-droxyflavone
Name En
Pubchem Id: 6076139
Smiles Canonical: C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O
Molecular Formula: C18H20N6O2
Molecular Weight: 352.3980
Inchikey: ZGHYREVFGFLECC-QBWRGEQUSA-N
Inchi: InChI=1S/C18H20N6O2/c1-3-12-24-14-15(23(2)18(26)21-16(14)25)20-17(24)22-19-11-7-10-13-8-5-4-6-9-13/h4-11H,3,12H2,1-2H3,(H,20,22)(H,21,25,26)/b10-7+,19-11-
Isomeric Smiles: CCCN1C2=C(N=C1N/N=C\C=C\C3=CC=CC=C3)N(C(=O)NC2=O)C
Cas Id: 491-67-8
Ob Score: 33.5189
Mol Logp: 1.9444
Num H Donors: 2
Num H Acceptors: 7
Num Rotatable Bonds: 6
Drug Likeness: 0.5230
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

5,6,7-Trihy-Droxyflavone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

5,6,7-Trihy-Droxyflavone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

5,6,7-trihy-droxyflavone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

5,6,7-trihy-droxyflavone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

11712_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

465119_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

491-67-8

Role

alias

Source

TCMBank

Preferred

Name

5,6,7-Trihydroxy-2-phenyl-4H-1-benzopyran-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,6,7-Trihydroxyflavone

Role

alias

Source

TCMBank

Preferred

Name

5,6,7-trihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,6,7-trihydroxy-2-phenyl-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,6,7-trihydroxy-2-phenyl-chroman-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,6,7-trihydroxy-2-phenyl-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,6,7-trihydroxy-2-phenyl-chromone

Role

alias

Source

TCMBank

Preferred

Name

5,6,7-trihydroxyflavanone

Role

alias

Source

TCMBank

Preferred

Name

AIDS-000731

Role

alias

Source

TCMBank

Preferred

Name

AKOS000576923

Role

alias

Source

HERB_v2

Preferred

Name

AKOS000576923

Role

alias

Source

itcmdb_public

Preferred

Name

BSPBio_003215

Role

alias

Source

TCMBank

Preferred

Name

Biacalein

Role

alias

Source

TCMBank

Preferred

Name

C10023

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:2979

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL3195059

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL3195059

Role

alias

Source

itcmdb_public

Preferred

Name

Dihydrobaicalein

Role

alias

Source

TCMBank

Preferred

Name

DivK1c_006854

Role

alias

Source

TCMBank

Preferred

Name

KBio1_001798

Role

alias

Source

TCMBank

Preferred

Name

KBio2_000907

Role

alias

Source

TCMBank

Preferred

Name

KBio2_003475

Role

alias

Source

TCMBank

Preferred

Name

KBio2_006043

Role

alias

Source

TCMBank

Preferred

Name

KBio3_002435

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_001173

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_000907

Role

alias

Source

TCMBank

Preferred

Name

LMPK12140610

Role

alias

Source

TCMBank

Preferred

Name

MLS000709359

Role

alias

Source

HERB_v2

Preferred

Name

MLS000709359

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00017236-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00025282-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00025282-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00025282-03

Role

alias

Source

TCMBank

Preferred

Name

NSC 661431

Role

alias

Source

TCMBank

Preferred

Name

NSC729192

Role

alias

Source

TCMBank

Preferred

Name

Oprea1_765614

Role

alias

Source

TCMBank

Preferred

Name

S00113

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL12068882

Role

alias

Source

TCMBank

Preferred

Name

SDCCGMLS-0066744.P001

Role

alias

Source

TCMBank

Preferred

Name

SMP1_000037

Role

alias

Source

TCMBank

Preferred

Name

SMR000290026

Role

alias

Source

HERB_v2

Preferred

Name

SMR000290026

Role

alias

Source

itcmdb_public

Preferred

Name

SPBio_000572

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM1504002

Role

alias

Source

TCMBank

Preferred

Name

ST057152

Role

alias

Source

TCMBank

Preferred

Name

Sho-saiko-to

Role

alias

Source

TCMBank

Preferred

Name

SpecPlus_000758

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_000466

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_001608

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_000537

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_001418

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_000427

Role

alias

Source

TCMBank

Preferred

Name

TNP00121

Role

alias

Source

TCMBank

Preferred

Name

Tocris-1761

Role

alias

Source

TCMBank

Preferred

Name

ZINC00017881

Role

alias

Source

TCMBank

Preferred

Name

baicalein

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

11712_FLUKA465119_ALDRICH491-67-85,6,7-Trihydroxy-2-phenyl-4H-1-benzopyran-4-one5,6,7-Trihydroxyflavone5,6,7-trihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one5,6,7-trihydroxy-2-phenyl-4-chromenone5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one5,6,7-trihydroxy-2-phenyl-chroman-4-one5,6,7-trihydroxy-2-phenyl-chromen-4-one5,6,7-trihydroxy-2-phenyl-chromone5,6,7-trihydroxyflavanoneAIDS-000731AKOS000576923BSPBio_003215BiacaleinC10023CHEBI:2979CHEMBL3195059DihydrobaicaleinDivK1c_006854KBio1_001798KBio2_000907KBio2_003475KBio2_006043KBio3_002435KBioGR_001173KBioSS_000907LMPK12140610MLS000709359NCGC00017236-01NCGC00025282-01NCGC00025282-02NCGC00025282-03NSC 661431NSC729192Oprea1_765614S00113SCHEMBL12068882SDCCGMLS-0066744.P001SMP1_000037SMR000290026SPBio_000572SPECTRUM1504002ST057152Sho-saiko-toSpecPlus_000758Spectrum2_000466Spectrum3_001608Spectrum4_000537Spectrum5_001418Spectrum_000427TNP00121Tocris-1761ZINC00017881baicalein

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN011116

Tcmid

41305

Sym Map

SMIT21619

Tcm Id

1015410155101561015710987109881098910990109911099210993116691183913692136931377713885138861388713888138891389013891147171505115078153161546216014160941638416385163861638717739177401887718878189841898518986189871898818989189901960419605207692172424402

Pub Chem

6076139

Tcmbank

TCMBANKIN058322

Itcmdb Generated

ITX-INGREDIENT-4628B2DA38CE

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C18H20N6O2/c1-3-12-24-14-15(23(2)18(26)21-16(14)25)20-17(24)22-19-11-7-10-13-8-5-4-6-9-13/h4-11H,3,12H2,1-2H3,(H,20,22)(H,21,25,26)/b10-7+,19-11-

Mol Wt

352.3980000000001

Smiles

C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O

Mol Log P

1.944399999999999

Version

In Ch Ikey

ZGHYREVFGFLECC-QBWRGEQUSA-N

Ob Score

33.518919

Suppress

Num Hdonors

Drug Likeness

0.523

Num Hacceptors

Isomeric Smiles

CCCN1C2=C(N=C1N/N=C\C=C\C3=CC=CC=C3)N(C(=O)NC2=O)C

Canonical Smiles

CCCN1C2=C(N=C1NN=CC=CC3=CC=CC=C3)N(C(=O)NC2=O)C

Herb Alias Names

MLS000709359CHEMBL3195059AKOS000576923SMR000290026

Molecular Weight

270.24 g/mol

Molecular Formula

C15H10O5

Molecular Formula

C18H20N6O2

Num Rotatable Bonds