Genistin

HCID 5281377CAS 529-59-9

基本情報

標準SMILES: O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChIKey: ZCOLJUOHXJRHDI-CMWLGVBASA-N
分子式: C21H20O10
平均分子量: 432.4 g/mol
単同位体質量: 432.10564684

概要

Genistein 7-O-beta-D-glucoside is a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It has a role as an anti-inflammatory agent, an apoptosis inducer and a cardioprotective agent. It is functionally related to a genistein. It is a conjugate acid of a genistein 7-O-beta-D-glucoside(1-).

名称と識別子

優先名称: Genistin
IUPAC: 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

名称と別名

Genistin529-59-9GenistosideGenistinegenistein 7-O-glucosideGenistein 7-glucosideGenistein 7-O-beta-D-glucoside1POG3SCN5TDTXSID3022324CHEBI:27514NSC-51125-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside

名称をさらに表示

4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one5-hydroxy-3-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-oneRefChem:639832DTXCID0023245-hydroxy-3-(4-hydroxyphenyl)-7-((2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one5-hydroxy-3-(4-hydroxyphenyl)-7-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one610-921-5

データベース識別子

CAS: 529-59-9
PubChem CID: 5281377
DTXSID: DTXSID3022324
ChEMBL: CHEMBL486625
ChEBI: CHEBI:27514
UNII: 1POG3SCN5T
EC Number: 610-921-5
Nikkaji: J40.719D

物性

構造計算による物性

XLogP: 0.9
極性表面積: 166 Å²
水素結合供与体数: 6
水素結合受容体数: 10
回転可能結合数: 4
重原子数: 31
形式電荷: 0
複雑度: 675

実験および物理化学的性質

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205]

LogP0.97

Endocrine DisruptorsPotential endocrine disrupting compound

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.

Not Classified

Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 1 件

4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesNot Classified