基本情報
- CAS
132922-44-2- 標準SMILES
C/C=C(\C)C(=O)OC[C@@]12[C@H](CCC[C@]1(O)CO)[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)C[C@@H]2O- InChIKey
MIOANCGOVTTWSH-DONKYKGPSA-N- 分子式
- C25H38O7
- 平均分子量
- 450.6 g/mol
- 単同位体質量
- 450.26175355
概要
Ajugacumbin F is a triol, a carbobicyclic compound, a diterpene lactone, a butenolide and an enoate ester. It has a role as a plant metabolite.
名称と識別子
- 優先名称
- Ajugacumbin F
- IUPAC
- [(4R,4aR,5S,7R,8S,8aR)-4,5-dihydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate
名称と別名
Ajugacumbin F132922-44-2[(4R,4aR,5S,7R,8S,8aR)-4,5-dihydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl (E)-2-methylbut-2-enoateCHEBI:69873[(1S,2R,4S,4aR,5R,8aR)-4,5-dihydroxy-5-(hydroxymethyl)-1,2-dimethyl-1-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydronaphthalen-4a(2H)-yl]methyl (2E)-2-methylbut-2-enoate((1S,2R,4S,4aR,5R,8aR)-4,5-dihydroxy-5-(hydroxymethyl)-1,2-dimethyl-1-(2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)octahydronaphthalen-4a(2H)-yl)methyl (2E)-2-methylbut-2-enoate((4R,4aR,5S,7R,8S,8aR)-4,5-dihydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-(2-(5-oxo-2H-furan-3-yl)ethyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl)methyl (E)-2-methylbut-2-enoateRefChem:110336CHEMBL1813862Q27138214
データベース識別子
- CAS
132922-44-2- PubChem CID
- 6442776
- ChEMBL
CHEMBL1813862- ChEBI
CHEBI:69873- Nikkaji
- J353.975J
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 113 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 7
- 回転可能結合数
- 8
- 重原子数
- 32
- 形式電荷
- 0
- 複雑度
- 802
関連反応
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