基本情報
- CAS
6466-74-6- 標準SMILES
C=C1C(=O)O[C@@H]2[C@H]3C(COC(=O)Cc4ccc(O)cc4)=CC(=O)C3=C(C)C[C@H](O)[C@@H]12- InChIKey
QCDLLIUTDGNCPO-AEMJNJESSA-N- 分子式
- C23H22O7
- 平均分子量
- 410.4 g/mol
- 単同位体質量
- 410.13655304
概要
lactucopicrin has been reported in Cichorium intybus, Lactuca virosa, and Lactuca sativa with data available.
名称と識別子
- 優先名称
- Lactucopicrin
- IUPAC
- [(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate
- 英語名
- LACTUCOPICRIN
- 分子式
- C23H22O7
- 分子量
- 410.42
名称と別名
SKG846KJ3GDTXSID90983277RefChem:152100DTXCID901410520((3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno(4,5-b)furan-4-yl) 2-(4-hydroxyphenyl)acetateLactucopicrinIntybin6466-74-6[(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetateLactucopicrin (Intybin)UNII-SKG846KJ3GLactucopicrin3,3a,4,5,9a,9b-hexahydro-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methyleneazuleno(4,5-b)furan-2,7-dione p-hydroxyphenylacetate hydrate
名称をさらに表示
(4-Hydroxy-6-methyl-3-methylidene-2,7-dioxo- 4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan- 9-yl)methyl 2-(4-hydroxyphenyl)acetateBenzeneacetic acid, 4-hydroxy-, (2,3,3a,4,5,7,9a,9b-octahydro-4-hydroxy-6-methyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-9-yl)methyl ester, [3aR-(3aα,4α,9aα,9bβ)]- (9CI)
orb2813847SCHEMBL38686776GLXC-07981TN8360NS00094053Q410052[(3aR,4S,9aS,9bR)-4-Hydroxy-6-methyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methyl (4-hydroxyphenyl)acetate[(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl2-(4-hydroxyphenyl)acetate
物性
構造計算による物性
- XLogP
- 1.1
- 極性表面積
- 110 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 7
- 回転可能結合数
- 5
- 重原子数
- 30
- 形式電荷
- 0
- 複雑度
- 844
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