Sophoraflavanone B

HCID 480764CAS 53846-50-7

기본 정보

표준 SMILES: CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: LPEPZZAVFJPLNZ-SFHVURJKSA-N
분자식: C20H20O5
평균 분자량: 340.4 g/mol
단동위원소 질량: 340.13107374

개요

Sophoraflavanone B is a trihydroxyflavanone that is (S)-naringenin having a prenyl group at position 8. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a member of 4'-hydroxyflavanones, a (2S)-flavan-4-one and a trihydroxyflavanone. It is functionally related to a (S)-naringenin. It is a conjugate acid of a sophoraflavanone B(1-).

이름 및 식별자

우선 이름: Sophoraflavanone B
IUPAC: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
영어명: 8-PRENYLNARINGENIN
분자식: C20H20O5
분자량: 340.37

이름 및 동의어

Sophoraflavanone B(-)-(2S)-8-dimethylallylnaringeninCHEBI:50207(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-oneRefChem:10988895,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one8-Prenylnaringenin53846-50-7Flavaprenin(-)-8-Prenylnaringenin(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

이름 더 보기

8-PN(?)-8-Prenylnaringenin8-Prenylnaringenin, 10 mM in DMSOFlavaprenin (8-Prenylnaringenin, Sophorafl)inhibit,Apoptosis,8?Prenylnaringenin,8-?Prenylnaringenin,Inhibitor,8 ?Prenylnaringenin

(S)-8-dimethylallylnaringenin8-?Prenylnaringenin(S)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-(3-METHYLBUT-2-EN-1-YL)CHROMAN-4-ONE8-prenyl-naringeninPhloroglucinol Impurity Y5L872SZR8XCHEMBL376915YS04

데이터베이스 식별자

CAS: 53846-50-7
PubChem CID: 480764
DTXSID: DTXSID60333083
ChEMBL: CHEMBL376915、CHEMBL460647
ChEBI: CHEBI:50207
UNII: 5L872SZR8X
Nikkaji: J607.005A

물성

구조 계산 물성

XLogP: 4.3
극성 표면적: 87 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 25
형식 전하: 0
복잡도: 504

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

끓는 점: 597.6 · 597.6±50.0 °C(Predicted)
밀도: 1.314 · 1.314±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: DMSO에 용해됨
산도 계수 (pKa): 7.7 · 7.70±0.40(Predicted)
물리적 상태: Solid
색상: White to off-white
BRN: 5611472 · 5611472
InChI: InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1
InChIKey: LPEPZZAVFJPLNZ-SFHVURJKSA-N
SMILES: [C@H]1(C2=CC=C(O)C=C2)OC2=C(C/C=C(/C)\C)C(O)=CC(O)=C2C(=O)C1
LogP: 4.037 · 4.037 (est)

안전 및 규제

안전 데이터

wgk: 3

화학 및 산업

응용 분야

용도(-)-8-Prenylnaringin is a prenylflavonoid, a class on non-steroidal phytoestrogen that mimicks and/or modulating endogenous estrogens via estrogen receptor binding.

공급사50 곳

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