Daidzin

HCID 107971CAS 552-66-9

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)ccc12
InChIKey: KYQZWONCHDNPDP-QNDFHXLGSA-N
分子式: C21H20O9
平均分子量: 416.4 g/mol
単同位体質量: 416.11073222

概要

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.

名称と識別子

優先名称: Daidzin
IUPAC: 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

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 0.7
極性表面積: 146 Å²
水素結合供与体数: 5
水素結合受容体数: 9
回転可能結合数: 4
重原子数: 30
形式電荷: 0
複雑度: 644

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

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

LogP0.32

Endocrine DisruptorsPotential endocrine disrupting compound

Melting Point233 - 235 °C

Physical DescriptionSolid

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 1 件

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%)

化学と産業

薬理情報

MeSH Pharmacological Classification · 2 件

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