Drummondin E
基本情報
- CAS
138169-54-7- 標準SMILES
CC(=O)C1=C(O)C(Cc2c(OCC=C(C)C)cc(O)c(C(C)=O)c2O)=C(O)C(C)(CC=C(C)C)C1=O- InChIKey
ZEDVRLBQCALAJC-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 E is a member of the class of resorcinols 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 member of resorcinols, an enol, an aromatic ether, 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 E
- IUPAC
- 2-acetyl-4-[[3-acetyl-2,4-dihydroxy-6-(3-methylbut-2-enoxy)phenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
- 英語名
- drummondin E
- 分子式
- C28H34O8
- 分子量
- 498.57
名称と別名
Drummondin E138169-54-7(+)-drummondin E2-acetyl-4-[[3-acetyl-2,4-dihydroxy-6-(3-methylbut-2-enoxy)phenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one2-acetyl-6-{3-acetyl-2,4-dihydroxy-6-[(3-methylbut-2-en-1-yl)oxy]benzyl}-3,5-dihydroxy-4-methyl-4-(3-methylbut-2-en-1-yl)cyclohexa-2,5-dien-1-oneCHEMBL483236CHEBI:65810DTXSID70930002Q271343012,5-Cyclohexadien-1-one, 2-acetyl-6-((3-acetyl-2,4-dihydroxy-6-((3-methyl-2-butenyl)oxy)phenyl)methyl)-3,5-dihydroxy-4-methyl-4-(3-methyl-2-butenyl)-2-Acetyl-4-({3-acetyl-2,4-dihydroxy-6-[(3-methylbut-2-en-1-yl)oxy]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-dihydroxy-6-[(3-methyl-2-buten-1-yl)oxy]phenyl]methyl]-3,5-dihydroxy-4-methyl-4-(3-methyl-2-buten-1-yl)-, (+)-
データベース識別子
- CAS
138169-54-7- PubChem CID
- 132133
- DTXSID
DTXSID70930002- ChEMBL
物性
構造計算による物性
- XLogP
- 5
- 極性表面積
- 141 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 8
- 回転可能結合数
- 9
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 1,020
物理化学的性質
- 沸点
- 714.059 · 714.059±60.00 °C(Press: 760.00 Torr)(predicted)
- 比重(密度)
- 1.26 · 1.260±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 酸解離定数(Pka)
- 4.5 · 4.500±1.00(predicted)
関連反応
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