Rubrorotiorin
基本情報
- CAS
28763-04-4- 標準SMILES
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1- InChIKey
QJSWSNAZIVGTFZ-NPQXMUAYSA-N- 分子式
- C23H23ClO5
- 平均分子量
- 414.9 g/mol
- 単同位体質量
- 414.1234015
概要
Rubrorotiorin is an azaphilone that is 6,6a-dihydro-8H-furo[2,3-h]isochromen-6,8(6aH)-dione substituted by an acetyl group at position 9, a chloro group a position 5, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 3 and a methyl group at position 6a. Isolated from Chaetomium cupreum, it exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is an organic heterotricyclic compound, an organochlorine compound, a gamma-lactone, an azaphilone, an enone and a methyl ketone.
名称と識別子
- 優先名称
- Rubrorotiorin
- IUPAC
- (6aS)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione
名称と別名
Rubrorotiorin28763-04-4CHEBI:68787(6aS)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione(6aS)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-6a-methyl-6H-furo[2,3-h]isochromene-6,8(6aH)-dione(6aS)-9-acetyl-5-chloro-3-((1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl)-6a-methyl-6H-furo(2,3-h)isochromene-6,8(6aH)-dione(6aS)-9-acetyl-5-chloro-3-((1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl)-6a-methylfuro(2,3-h)isochromene-6,8-dioneRefChem:1802631206782-88-8CHEMBL497263DTXSID6013177236H-Furo[2,3-h]-2-benzopyran-6,8(6aH)-dione, 9-acetyl-5-chloro-3-[1E,3E,5S)-3,5-dimethyl-1,3-heptadienyl]-6a-methyl-, (6aS)
名称をさらに表示
Q27137178(6aS)-9-Acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-6a-methyl-6H-furo[2,3-h][2]benzopyran-6,8(6aH)-dione(6aS)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-furo[2,3-h]isochromene-6,8-dione
物性
構造計算による物性
- XLogP
- 4.3
- 極性表面積
- 69.7 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 5
- 回転可能結合数
- 5
- 重原子数
- 29
- 形式電荷
- 0
- 複雑度
- 1,000
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