Judeol
基本情報
- CAS
958789-42-9- 標準SMILES
Cc1cc(O)c(O)c(O)c1C(=O)O[C@@H]1C[C@@]2(C)C1=C(CO)[C@@H](O)[C@@H]1CC(C)(C)C[C@@H]12- InChIKey
PTVABGVMGJFKGM-GHEGTYFOSA-N- 分子式
- C23H30O7
- 平均分子量
- 418.5 g/mol
- 単同位体質量
- 418.19915329
概要
Judeol is a sesquiterpenoid and a benzoate ester.
名称と識別子
- 優先名称
- Judeol
- IUPAC
- [(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,3,4-trihydroxy-6-methylbenzoate
名称と別名
Judeol96571-13-0[(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,3,4-trihydroxy-6-methylbenzoateDTXSID90242331((2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta(e)inden-2-yl) 2,3,4-trihydroxy-6-methylbenzoate(2R,4S,4AR,7as,7BR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4H,4ah,5H,6H,7H,7ah,7BH-cyclobuta(e)inden-2-yl 2,3,4-trihydroxy-6-methylbenzoic acid(2R,4S,4AR,7as,7BR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4H,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoic acid(4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta(e)inden-2-yl) 2,3,4-trihydroxy-6-methylbenzoate[4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,3,4-trihydroxy-6-methylbenzoateBenzoic acid, 2,4,?-trihydroxy-6-methyl-, 2,4,4a,5,6,7,7a,7b-octahydro-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester, (2R-(2alpha,4alpha,4aalpha,7aalpha,7bbeta))-Benzoic acid, 2,4,?-trihydroxy-6-methyl-, 2,4,4a,5,6,7,7a,7b-octahydro-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester, [2R-(2alpha,4alpha,4aalpha,7aalpha,7bbeta)]-RefChem:150594
名称をさらに表示
DTXCID90164822(2r,4s,4ar,7as,7br)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1h-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoateorb1696826SCHEMBL29375402CHEBI:175344N4C387QS47AKOS040752203T32318
データベース識別子
- CAS
958789-42-9、96571-13-0- PubChem CID
- 185438
- DTXSID
DTXSID90242331- ChEBI
CHEBI:175344- UNII
- N4C387QS47
物性
構造計算による物性
- XLogP
- 3.1
- 極性表面積
- 127 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 7
- 回転可能結合数
- 4
- 重原子数
- 30
- 形式電荷
- 0
- 複雑度
- 746
化学と産業
薬理情報
Cellular LocationsExtracellular
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