8‐プレニルナリンゲニン

Sophoraflavanone B

HCID 480764CAS 53846-50-7

基本情報

標準SMILES: CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: LPEPZZAVFJPLNZ-SFHVURJKSA-N
分子式: C20H20O5
平均分子量: 340.4 g/mol
単同位体質量: 340.13107374

概要

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-).

名称と識別子

優先名称: Sophoraflavanone B
IUPAC: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
現地名: 8‐プレニルナリンゲニン
英語名: 8-PRENYLNARINGENIN
分子式: C20H20O5
分子量: 340.37

名称と別名

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

名称をさらに表示

8‐プレニルナリンゲニン8-プレニルナリンゲニン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

データベース識別子

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

物性

構造計算による物性

XLogP: 4.3
極性表面積: 87 Å²
水素結合供与体数: 3
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 25
形式電荷: 0
複雑度: 504

実験および物理化学的性質

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

沸点: 597.6 · 597.6±50.0 °C(Predicted)
比重(密度): 1.314 · 1.314±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: Soluble in DMSO
酸解離定数(Pka): 7.7 · 7.70±0.40(Predicted)
外見: Solid
色: 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)

安全と法規制

安全データ

wgk: 3

化学と産業

応用分野

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

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