| 645419-50-7

• 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
• CAS: 645419-50-7
• 化学式: C₂₈H₃₆O₅
• 分子量: 452.591
• InChiKey: LHACJOIJKHHJCD-XWMGKXSUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.45
• 重原子数：
  33.0
• 可旋转键数：
  2.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  69.04
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 吡啶 、 4-二甲氨基吡啶 、 sodium hydroxide 作用下， 反应 26.0h， 生成
  参考文献：
  名称：

  Biological investigation and structure–activity relationship studies on azadirone from Azadirachta indica A. Juss

  摘要：

  Azadirone 1, a limonoidal constituent of Azadirachta indica is found to possess potent cytotoxic activity against a panel of human cancer cell lines in our in vitro studies. In vitro screening of a number of semi-synthetic analogues of 1 revealed that the a,p-unsaturated enone moiety or its equivalent conjugated system in A-ring, C-7 acetyloxy/chloroacetyloxy or keto group in B-ring and the furan moiety are responsible for the activity of 1 and its analogues. Compound I and two of the semi-synthetic analogues 10 and 13 were found to possess good in vivo antitumor activity in modified hollow fiber animal models. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.08.030
• 作为产物：
  描述：

  (13alpha,17alpha)-7alpha-乙酰氧基-21,23-环氧-4,4,8-三甲基-24-去甲-5alpha-胆甾-1,14,20,22-四烯-3-酮 在 sodium hydroxide 、 双氧水 作用下， 以 甲醇 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  Biological investigation and structure–activity relationship studies on azadirone from Azadirachta indica A. Juss

  摘要：

  Azadirone 1, a limonoidal constituent of Azadirachta indica is found to possess potent cytotoxic activity against a panel of human cancer cell lines in our in vitro studies. In vitro screening of a number of semi-synthetic analogues of 1 revealed that the a,p-unsaturated enone moiety or its equivalent conjugated system in A-ring, C-7 acetyloxy/chloroacetyloxy or keto group in B-ring and the furan moiety are responsible for the activity of 1 and its analogues. Compound I and two of the semi-synthetic analogues 10 and 13 were found to possess good in vivo antitumor activity in modified hollow fiber animal models. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.08.030