基本情報
- CAS
35951-50-9- 標準SMILES
C=C(C)[C@@H]1CC[C@]2(C1)[C@H](C)C[C@H](O)C[C@@H]2C=O- InChIKey
CEVNHRPKRNTGKO-ZSAUSMIDSA-N- 分子式
- C15H24O2
- 平均分子量
- 236.35 g/mol
- 単同位体質量
- 236.17763
概要
Lubimin is a vetispirane sesquiterpenoid that consists of (2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane bearing a formyl substituent at position 6. It has a role as a phytoalexin and an antifungal agent.
名称と識別子
- 優先名称
- Lubimin
- IUPAC
- (3R,5S,6R,8S,10S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde
名称と別名
LubiminSIC6883O43(3R,5S,6R,8S,10S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehydeCHEBI:27774(2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehydeSpiro(4.5)decane-6-carboxaldehyde, 8-hydroxy-10-methyl-2-(1-methylethenyl)-, (5S-(5alpha(S*),6beta,8beta,10beta))-(3R,5S,6R,8S,10S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro(4.5)decane-10-carbaldehyde(2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro(4.5)decane-6-carbaldehydeRefChem:154182Spiro(4.5)decane-6-carboxaldehyde,8-hydroxy-10-methyl-2-(1-methylethenyl)-,(5S-(5alpha(S*),6beta,8beta,10beta))-35951-50-9(2R,5S,6S,8S,10R)-8-hydroxy-2-isopropenyl-10-methylspiro[4.5]decane-6-carbaldehyde
名称をさらに表示
UNII-SIC6883O43SCHEMBL1835086CHEMBL2270658DTXSID80957361C09700Q271033228-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehydeSPIRO(4.5)DECANE-6-CARBOXALDEHYDE, 8-HYDROXY-10-METHYL-2-(1-METHYLETHENYL)-, (2R,5S,6S,8S,10R)-
物性
構造計算による物性
- XLogP
- 3.4
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 2
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 323
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