Dihydrogenistein

HCID 9838356CAS 21554-71-2

기본 정보

표준 SMILES: O=C1c2c(O)cc(O)cc2OCC1c1ccc(O)cc1
InChIKey: UQGVUYNHDKMLSE-UHFFFAOYSA-N
분자식: C15H12O5
평균 분자량: 272.25 g/mol
단동위원소 질량: 272.06847348

개요

Dihydrogenistein is a hydroxyisoflavanone comprising isoflavanone carrying three hydroxy substituents at positions 5, 7 and 4'. It has a role as a bacterial metabolite.

이름 및 식별자

우선 이름: Dihydrogenistein
IUPAC: 5,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
영어명: 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-3-(4-hydroxyphenyl)-
분자식: C15H12O5
분자량: 272.25

이름 및 동의어

Dihydrogenistein21554-71-24',5,7-Trihydroxyisoflavan-4-one4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-3-(4-hydroxyphenyl)-5,7-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one5G1514R22RCHEBI:34707DTXSID809041535,7-Dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one5,7-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-oneRefChem:587753DTXCID101332037

이름 더 보기

2,3-Dihydro-5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

112-295-45,7-Dihydroxy-3-(4-hydroxyphenyl)chroman-4-one5,7,4'-trihydroxyisoflavanone4',5,7-trihydroxyisoflavanone2'-DehydroxydalbergioidinOprea1_192406SCHEMBL678189CHEMBL209856

데이터베이스 식별자

CAS: 21554-71-2
PubChem CID: 9838356
DTXSID: DTXSID80904153
ChEMBL: CHEMBL209856
ChEBI: CHEBI:34707
UNII: 5G1514R22R
EC Number: 112-295-4
Nikkaji: J710.918K

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 87 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 20
형식 전하: 0
복잡도: 363

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionSolid

물리화학적 성질

끓는 점: 577.9 · 577.9±50.0 °C(Predicted)
밀도: 1.485 · 1.485±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 아세트산에틸 (약간 용해됨), 메탄올 (약간 용해됨)
산도 계수 (pKa): 7.52 · 7.52±0.40(Predicted)
물리적 상태: 고체
색상: 미색부터 페일 베이지까지
생물학적 소스: synthetic
안정성: 흡습성, 감광성
InChI: 1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2
InChIKey: UQGVUYNHDKMLSE-UHFFFAOYSA-N
SMILES: O1CC(C(=O)c3c1cc(cc3O)O)c2ccc(cc2)O

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
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Metabolism/MetabolitesDihydrogenistein has known human metabolites that include 2-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one.

Cellular LocationsMembrane

공급사15 곳

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

上海萄普生物医药技术有限公司15900573766 18018507602 · [email protected]

艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]

추가 설명

정의ChEBI: A hydroxyisoflavanone comprising isoflavanone carrying three hydroxy substituents at positions 5, 7 and 4'.

연결된 노트

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