(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-propan-2-yloxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione | 1080811-07-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酯类和类似物
• 英文名称: (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-propan-2-yloxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
• CAS: 1080811-07-9
• 化学式: C₂₂H₂₈O₇
• 分子量: 404.46
• InChiKey: KGRLLHALCHHSOF-XCYGIPCCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  29
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  113
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  在 盐酸 、 水 作用下， 生成 (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-propan-2-yloxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
  参考文献：
  名称：

  Discovery of an in vitro and in vivo potent resorcylic lactone analog of LL-Z1640-2 as anti-inflammatory lead, II

  摘要：

  The potent in vitro lead compound, ER-803064 (2), a MEK1 and MEKK1 inhibitor inspired from natural product LL-Z1640-2 (f152A1), was further optimized to improve in vitro and in vivo potency. The modifications on C14 position led to discovery of the lead compounds 28 and 29, which regained full in vitro potency of f152A1 and showed higher in vivo potency by iv administration. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.119

文献信息

• US7799827B2
  申请人：——

  公开号：US7799827B2

  公开（公告）日：2010-09-21
• US7915306B2
  申请人：——

  公开号：US7915306B2

  公开（公告）日：2011-03-29