Genistin

HCID 5281377CAS 529-59-9

기본 정보

표준 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
분자식: C21H20O10
평균 분자량: 432.4 g/mol
단동위원소 질량: 432.10564684

개요

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-).

이름 및 식별자

우선 이름: 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

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 166 Å²
수소 결합 공여자 수: 6
수소 결합 수용자 수: 10
회전 가능 결합 수: 4
무거운 원자 수: 31
형식 전하: 0
복잡도: 675

실험 및 물리화학적 성질

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

LogP0.97

Endocrine DisruptorsPotential endocrine disrupting compound

안전 및 규제

GHS 분류

GHS Classification · 3건

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.

유해성 정보

Regulatory Information · 1건

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