Daidzin

HCID 107971CAS 552-66-9

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)ccc12
InChIKey: KYQZWONCHDNPDP-QNDFHXLGSA-N
분자식: C21H20O9
평균 분자량: 416.4 g/mol
단동위원소 질량: 416.11073222

개요

Daidzein 7-O-beta-D-glucoside is a glycosyloxyisoflavone that is daidzein attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is used in the treatment of alcohol dependency (antidipsotropic). It has a role as a plant metabolite. It is a 7-hydroxyisoflavones 7-O-beta-D-glucoside, a hydroxyisoflavone and a monosaccharide derivative. It is functionally related to a daidzein.

이름 및 식별자

우선 이름: Daidzin
IUPAC: 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

이름 및 동의어

Daidzin552-66-9DaidzosideDaidzein 7-O-glucosideDaidzein 7-glucosideDaidzein-7-glucosidedaidzein 7-O-beta-D-glucoside4R2X91A5M53-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneCHEBI:422023-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one

이름 더 보기

7-O-glucosyl-4'-hydroxyisoflavone3-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-4H-chromen-4-one3-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-oneRefChem:34445611-245-3MFCD000174667-(beta-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one3-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

데이터베이스 식별자

CAS: 552-66-9
PubChem CID: 107971
DTXSID: DTXSID00862180
ChEMBL: CHEMBL486422
ChEBI: CHEBI:42202
UNII: 4R2X91A5M5
EC Number: 611-245-3
Nikkaji: J22.589D

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 146 Å²
수소 결합 공여자 수: 5
수소 결합 수용자 수: 9
회전 가능 결합 수: 4
무거운 원자 수: 30
형식 전하: 0
복잡도: 644

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

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

LogP0.32

Endocrine DisruptorsPotential endocrine disrupting compound

Melting Point233 - 235 °C

Physical DescriptionSolid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 1건

4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-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 CategoriesSkin Irrit. 2 (50%)

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

Substances interfering with the metabolism of ethyl alcohol, causing unpleasant side effects thought to discourage the drinking of alcoholic beverages. Alcohol deterrents are used in the treatment of alcoholism.

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Cellular LocationsCytoplasm