Dodecanoic acid, (1aR,2S,5R,5aS,6S,8aS,10aS)-1,1a,2,5,5a,6,9,10-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-6-[(1-oxohexyl)oxy]-10aH-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-10a-yl ester

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: Dodecanoic acid, (1aR,2S,5R,5aS,6S,8aS,10aS)-1,1a,2,5,5a,6,9,10-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-6-[(1-oxohexyl)oxy]-10aH-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-10a-yl ester
• 英文别名: [(1S,4S,5S,6R,9S,10R,12S,14R)-4-hexanoyloxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
• 化学式: C₃₈H₆₀O₈
• 分子量: 644.9
• InChiKey: RCPYGZKACNJKAW-SZZXJEGWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  46
• 可旋转键数：
  19
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  130
• 氢给体数：
  3
• 氢受体数：
  8

文献信息

• 13-OXIDIZED INGENOL DERIVATIVE AND USE THEREOF
  申请人：Tianjin Zhongxin Pharmaceutical Group Corp., LTD. Research Institute Branch Company

  公开号：US20200140369A1

  公开（公告）日：2020-05-07

  The present invention relates to a derivative of 13-oxidized ingenol, use thereof in the prevention and/or treatment of a disease associated with proliferation or tumor in a subject, or a cosmetic indication, and use thereof in the prevention and/or treatment of a disease responsive to neutrophil oxidative burst, a disease responsive to a release of IL-8 by keratinocyte, or a disease responsive to induction of necrosis.