디히드로다이제인

(+-)-Dihydrodaidzein

HCID 176907CAS 17238-05-0

기본 정보

표준 SMILES: O=C1c2ccc(O)cc2OCC1c1ccc(O)cc1
InChIKey: JHYXBPPMXZIHKG-UHFFFAOYSA-N
분자식: C15H12O4
평균 분자량: 256.25 g/mol
단동위원소 질량: 256.07355886

개요

Dihydrodaidzein is a hydroxyisoflavanone that is isoflavanone carrying two hydroxy substituents located at positions 4' and 7. It has a role as a metabolite.

이름 및 식별자

우선 이름: (+-)-Dihydrodaidzein
IUPAC: 7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
현지명: 디히드로다이제인
영어명: Dihydrodaidzein
분자식: C15H12O4
분자량: 256.25

이름 및 동의어

dihydrodaidzein17238-05-07,4'-Dihydroxyisoflavanone(+-)-DihydrodaidzeinDTXSID70912308CHEBI:75842RefChem:546552DTXCID601341330Dihydro Daidzein7-hydroxy-3-(4-hydroxyphenyl)chroman-4-one(+/-)-DihydrodaidzeinDihydrodaidzein (keto)

이름 더 보기

디히드로다이제인Dihydrodaidzein>(±)-DihydrodaidzeinDIHYDRODAIDZEIN hplcDihydrodaidzein standardDihydrodaidzein, 10 mM in DMSO7-Hydroxy-3-(4-hydroxyphenyl)-4-chromanoneinhibit,Endogenous Metabolite,Dihydrodaidzein,Inhibitor

MFCD002104947-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-oneIsoflavanone, 4',7-dihydroxy-2,3-dihydro-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-Benzopyran-4-oneFT-06669484',7-dihydroxy-IsoflavanoneSCHEMBL131543orb1218639

데이터베이스 식별자

CAS: 17238-05-0
PubChem CID: 176907
DTXSID: DTXSID70912308
ChEBI: CHEBI:75842
EC Number: 112-251-4
Nikkaji: J668.309F

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 19
형식 전하: 0
복잡도: 335

실험 및 물리화학적 성질

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

Endocrine DisruptorsPotential endocrine disrupting compound

Melting Point250 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 250 · 250-251°C
끓는 점: 529.5 · 529.5±50.0 °C(Predicted)
밀도: 1.386 · 1.386±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer, Under Inert Atmosphere
용해도: 0.1 mg/ml · ≤0.1mg/ml in ethanol;30mg/ml in DMSO;10mg/ml in dimethyl formamide
산도 계수 (pKa): 7.71 · 7.71±0.40(Predicted)
물리적 상태: powder to crystal
색상: Light orange to Yellow to Green
생물학적 소스: synthetic
InChI: 1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2
InChIKey: JHYXBPPMXZIHKG-UHFFFAOYSA-N
SMILES: O1CC(C(=O)c3c1cc(cc3)O)c2ccc(cc2)O

화학적 성질

Light Beige Needles

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 2932990090
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Metabolism/MetabolitesDihydrodazein has known human metabolites that include Tetrahydrodaidzein and (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid.

Cellular LocationsMembrane

응용 분야 · 1건

용도Daidzein is an isoflavonoid phytoestrogenic compound found in soybeans, pea pods, clover, kudzu, and other legumes. Dihydrodaidzein is an active, estrogenic metabolite of daidzein. It has vasodilatory action on rat isolated aortic rings at 1 μg/ml. It stimulates the estrogen receptor-dependent growth of breast cancer MCF-7 cells at micromolar concentrations. Dihydrodaidzein is produced by the metabolism of daidzein in colonic bacteria and may be further metabolized to various bioactive compounds, including equol .