2-[2-Hydroxy-1-(12-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 2-[2-Hydroxy-1-(12-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
• 化学式: C₃₄H₄₈O₁₁
• 分子量: 632.7
• InChiKey: LZMUHRZRHBVVTP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  45
• 可旋转键数：
  7
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  183
• 氢给体数：
  6
• 氢受体数：
  11

文献信息

• [FR] WHITHANOLIDES ISSUS DE D. INNOXIA AYANT DES ACTIVITÉS ANTICANCÉREUSES SPÉCIFIQUES
  申请人：HUTCHINSON FRED CANCER RES

  公开号：WO2011119625A1

  公开（公告）日：2011-09-29

  What is described is a withanolide, dinoxin B ( 12,21 -dihydroxy- 1 -oxowitha-2,6, 24- trienolide-27-0-β-D-glucopyranoside), and a method of isolating dinoxin B from a methanol extract of Datura innoxia Mill, leaves, using bioassay guided fractionation.. Extracts and the purified compound have cytotoxic activity towards a cancer cell lines, and sub-micromolar IC50 concentrations against several breast cancer cell lines. The structure of dinoxin B has the following formula: