基本情報
- CAS
1108717-56-1- 標準SMILES
CC(C)=CCc1cc([C@H]2Oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3C(=O)[C@@H]2O)ccc1O- InChIKey
HPUMCKZHBQPWBN-URLMMPGGSA-N- 分子式
- C30H36O6
- 平均分子量
- 492.6 g/mol
- 単同位体質量
- 492.25118886
概要
Lespeflorin B4 is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 5, 7 and 4' and prenyl groups at positions 6, 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of 4'-hydroxyflavanones, a secondary alpha-hydroxy ketone, a tetrahydroxyflavanone and a member of dihydroflavonols. It is functionally related to a (2S)-flavanone.
名称と識別子
- 優先名称
- Lespeflorin B4
- IUPAC
- (2R,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
名称と別名
Lespeflorin B4CHEBI:66563(2R,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-6,8-bis(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-6,8-bis(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one(2R,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-oneRefChem:1048372CHEMBL562301DTXSID2011018311108717-56-1Q27135176(2R,3R)-2,3-Dihydro-3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-6,8-bis(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
データベース識別子
- CAS
1108717-56-1- PubChem CID
- 25243248
- DTXSID
DTXSID201101831- ChEMBL
CHEMBL562301- ChEBI
CHEBI:66563
物性
構造計算による物性
- XLogP
- 7.6
- 極性表面積
- 107 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 6
- 回転可能結合数
- 7
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 848
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