ダイゼイン‐D4(4‐ヒドロキシフェニル‐2,3,5,6‐D4)

Daidzein

HCID 178909714CAS 1219803-57-2

基本情報

標準SMILES: O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
InChIKey: ZQSIJRDFPHDXIC-UHFFFAOYSA-N
分子式: C15H10O4
平均分子量: 254.24 g/mol

概要

Daidzein is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by an additional hydroxy group at position 4'. It has a role as an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor, an antineoplastic agent, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, a plant metabolite and a phytoestrogen. It is a conjugate acid of a daidzein(1-).

名称と識別子

優先名称: Daidzein
IUPAC: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
現地名: ダイゼイン‐D4(4‐ヒドロキシフェニル‐2,3,5,6‐D4)
英語名: Daidzein-d4
分子式: C15H10O4
分子量: 254.24

名称と別名

daidzein486-66-84',7-DihydroxyisoflavoneDaidzeol7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one7,4'-Dihydroxyisoflavone7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one7-hydroxy-3-(4-hydroxyphenyl)chromen-4-oneDiadzein7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyroneDTXSID90223106287WC5J2L

名称をさらに表示

ダイゼイン‐D4(4‐ヒドロキシフェニル‐2,3,5,6‐D4)ダイゼイン-d４(4-ヒドロキシフェニル-2,3,5,6-d４)7-hydroxy-3-(4-hydroxyphenyl-2,3,5,6-d4)-4H-1-benzopyran-4-one

DTXCID102310CHEBI:28197RefChem:5729207-635-44H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-Daidzein (Standard)MFCD000169544,7-Dihydroxyisoflavone

データベース識別子

CAS: 1219803-57-2
ChEMBL: CHEMBL8145
ChEBI: CHEBI:28197
UNII: 6287WC5J2L
EC Number: 207-635-4
Nikkaji: J6.014C

物性

構造計算による物性

XLogP: 2.5
極性表面積: 66.8 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 19
形式電荷: 0
複雑度: 382

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

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

LogP3.42

Endocrine DisruptorsPotential endocrine disrupting compound

Melting Point323 °C

Physical DescriptionSolid

物理化学的性質

貯蔵温度: -20 °C · Store at -20°C
溶解性: 10 mg/ml,DMSO: · DMF: 10 mg/ml,DMSO: 30 mg/ml,Ethanol: 0.1 mg/ml
外見: A solid
色: White to off-white

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 3.7% (3 of 81) of reports.

Warning

H315 (95.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 81 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information4H-1-Benzopyran-4-one, 7-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 CategoriesSkin Irrit. 2 (95.1%)

毒性情報

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H315

化学と産業

薬理情報

Metabolism/MetabolitesDaidzein has known human metabolites that include (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid and Dihydrodazein.

MeSH Pharmacological ClassificationCompounds derived from plants, primarily ISOFLAVONES that mimic or modulate endogenous estrogens, usually by binding to ESTROGEN RECEPTORS.

Cellular LocationsMembrane

用途と製造

Uses · 1 件

Isoflavones compounds are found in a number of plants, but soybeans and soy products like tofu and textured vegetable protein are the primary food source. Equol represents the main active product of daidzein metabolism, produced via specific microflora in the gut.

応用分野

使用Daidzein-d4 (4-hydroxyphenyl-2,3,5,6-d4) (CAS# 1219803-57-2) is a useful isotopically labeled research compound.

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