基本情報
- CAS
122127-73-5- 標準SMILES
CC(=O)C1=C(O)C(Cc2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)=C(O)C(C)(CC=C(C)C)C1=O- InChIKey
IDWYGCPWMNLBEA-UHFFFAOYSA-N- 分子式
- C28H34O8
- 平均分子量
- 498.6 g/mol
- 単同位体質量
- 498.22536804
概要
Drummondin F is a benzenetriol that is a derivative of filicinic acid. Isolated from the stems and leaves of Hypericum drummondii, it exhibits antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is a benzenetriol, an enol, an enone, a methyl ketone and an aromatic ketone. It is functionally related to a filicinic acid.
名称と識別子
- 優先名称
- Drummondin F
- IUPAC
- 2-acetyl-4-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
- 英語名
- drummondin F
- 分子式
- C28H34O8
- 分子量
- 498.56
名称と別名
Drummondin F122127-73-5(+)-drummondin F2-acetyl-6-[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)benzyl]-3,5-dihydroxy-4-methyl-4-(3-methylbut-2-en-1-yl)cyclohexa-2,5-dien-1-one2-acetyl-4-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-oneCHEMBL521158CHEBI:65811DTXSID00924090Q271343022,5-Cyclohexadien-1-one, 2-acetyl-6-((3-acetyl-2,4,6-trihydroxy-5-(3-methyl-2-butenyl)phenyl)methyl)-3,5-dihydroxy-4-methyl-4-(3-methyl-2-butenyl)-, (+)-2-Acetyl-4-{[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]methyl}-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one2,5-Cyclohexadien-1-one, 2-acetyl-6-[[3-acetyl-2,4,6-trihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]methyl]-3,5-dihydroxy-4-methyl-4-(3-methyl-2-buten-1-yl)-, (+)-
データベース識別子
- CAS
122127-73-5- PubChem CID
- 129595
- DTXSID
DTXSID00924090- ChEMBL
物性
構造計算による物性
- XLogP
- 5.1
- 極性表面積
- 152 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 8
- 回転可能結合数
- 8
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 1,040
化学と産業
補足説明
定義ChEBI: A benzenetriol that is a derivative of filicinic acid. Isolated from the stems and leaves of Hypericum drummondii, it exhibits antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis /ital> and the acid fast bacterium Mycobacterium smegmatis.
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