基本情報
- CAS
184432-08-4- 標準SMILES
COC(=O)[C@@]12C(=O)C(C)=C(O)[C@]1(C)C(C)=C[C@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@@]12C- InChIKey
SMUNNMAWNRFDPB-UWWAQUNASA-N- 分子式
- C26H36O5
- 平均分子量
- 428.6 g/mol
- 単同位体質量
- 428.25627424
概要
Andrastin D is a 3-oxo steroid that is andrastin C in which the acetoxy group at the 3beta position has undergone formal oxidative cleavage to afford the corresponding 3-oxo derivative. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and a Penicillium metabolite. It is a 5beta steroid, a 17-oxo steroid, a methyl ester, an enol, a 15-hydroxy steroid, a 3-oxo steroid and a meroterpenoid. It is a conjugate acid of an andrastin D(1-).
名称と識別子
- 優先名称
- Andrastin D
- IUPAC
- methyl (5S,8S,9S,10R,13R,14R)-17-hydroxy-4,4,8,10,12,13,16-heptamethyl-3,15-dioxo-1,2,5,6,7,9-hexahydrocyclopenta[a]phenanthrene-14-carboxylate
- 英語名
- Androsta-11,16-diene-14-carboxylic acid, 4,4,8,12,16-pentamethyl-17-hydroxy-3,15-dioxo-, methyl ester, (5β,8α,9β,10α,13α)-
- 分子式
- C26H36O5
- 分子量
- 428.57
名称と別名
Andrastin DCHEBI:142874184432-08-4DTXSID80894025methyl (5S,8S,9S,10R,13R,14R)-17-hydroxy-4,4,8,10,12,13,16-heptamethyl-3,15-dioxo-1,2,5,6,7,9-hexahydrocyclopenta[a]phenanthrene-14-carboxylatemethyl (5S,8S,9S,10R,13R,14R)-17-hydroxy-4,4,8,10,12,13,16-heptamethyl-3,15-dioxo-1,2,5,6,7,9-hexahydrocyclopenta(a)phenanthrene-14-carboxylateRefChem:112604DTXCID701324066orb2942917SCHEMBL30190337TN9139NS00094949
名称をさらに表示
Androsta-11,16-diene-14-carboxylic acid, 4,4,8,12,16-pentamethyl-17-hydroxy-3,15-dioxo-, methyl ester, (5β,8α,9β,10α,13α)-
Q63399727methyl (5beta,8alpha,9beta,10alpha,13alpha)-15-hydroxy-4,4,8,12,16-pentamethyl-3,17-dioxoandrosta-11,15-diene-14-carboxylatemethyl 15-hydroxy-4,4,8alpha,12,16-pentamethyl-3,17-dioxo-5beta,9beta,10alpha,13alpha-androsta-11,15-diene-14-carboxylateMethyl 17-hydroxy-4,4,8,12,16-pentamethyl-3,15-dioxo-5beta,8alpha,9beta,10alpha,13alpha-androsta-11,16-diene-14-carboxylate
データベース識別子
物性
構造計算による物性
- XLogP
- 4.3
- 極性表面積
- 80.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 2
- 重原子数
- 31
- 形式電荷
- 0
- 複雑度
- 970
物理化学的性質
- 沸点
- 516.4 · 516.4±50.0 °C(Predicted)
- 比重(密度)
- 1.157 · 1.157±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 4.5 · 4.50±1.00(Predicted)
化学と産業
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