3,5,7,3',4'-Pentahydroxyflavanone

HCID 471

基本情報

標準SMILES: O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
InChIKey: CXQWRCVTCMQVQX-UHFFFAOYSA-N
分子式: C15H12O7
平均分子量: 304.25 g/mol
単同位体質量: 304.05830272

概要

Taxifolin is a pentahydroxyflavanone that is the 2,3-dihydro derivative of quercetin. It is a member of 4'-hydroxyflavanones, a secondary alpha-hydroxy ketone, a pentahydroxyflavanone, a member of 3'-hydroxyflavanones and a member of dihydroflavonols. It is functionally related to a quercetin.

名称と識別子

優先名称: 3,5,7,3',4'-Pentahydroxyflavanone
IUPAC: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

名称と別名

215257-15-1RefChem:9355993,5,7,3',4'-Pentahydroxyflavanonedihydroquercetin(+/-)-Taxifolin2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one98006-93-03,3',4',5,7-PentahydroxyflavanoneNSC28012-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-one

名称をさらに表示

(?)-Taxifolin(+)-Dihydroquercetin; (+)-Taxifolin(y)-Taxifolin4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-3,3',4',5,7-Pentahydroxyflavanone hydrateQUERCETIN_met014Lopac0_001197Oprea1_121838

データベース識別子

PubChem CID: 471
DTXSID: DTXSID60859394
ChEMBL: CHEMBL337309
ChEBI: CHEBI:38747
Nikkaji: J2.227F

物性

構造計算による物性

XLogP: 1.5
極性表面積: 127 Å²
水素結合供与体数: 5
水素結合受容体数: 7
回転可能結合数: 1
重原子数: 22
形式電荷: 0
複雑度: 428

実験および物理化学的性質

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section161.96 Å² [M]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

化学と産業

薬理情報

Metabolism/MetabolitesDihydroquercetin is a known human metabolite of Quercetin.