9-Benzyl-3-isobutyl-6-methyl-13-(1-methyl-pentyl)-1-oxa-4,7,10-triaza-cyclotridecane-2,5,8,11-tetraone

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: 9-Benzyl-3-isobutyl-6-methyl-13-(1-methyl-pentyl)-1-oxa-4,7,10-triaza-cyclotridecane-2,5,8,11-tetraone
• 英文别名: Beauveriolide-I; SCH-58149；9-benzyl-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
• 化学式: C₂₇H₄₁N₃O₅
• 分子量: 487.64
• InChiKey: ZKSLFHXTWGEITF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  35
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  114
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  9-Benzyl-3-isobutyl-6-methyl-13-(1-methyl-pentyl)-1-oxa-4,7,10-triaza-cyclotridecane-2,5,8,11-tetraone 在 sodium hydroxide 作用下， 反应 24.0h， 以3.6 mg的产率得到2-{2-[2-(3-Hydroxy-4-methyl-octanoylamino)-3-phenyl-propionylamino]-propionylamino}-4-methyl-pentanoic acid
  参考文献：
  名称：

  A depsipeptide fungal metabolite inhibitor of cholesteryl ester transfer protein

  摘要：

  The organic extract of the fermentation broth of a fungus was found to contain a depsipeptide SCH 58149 (1), containing three amino acids and a beta-hydroxy acid, by spectroscopic studies. The amino acids were phenyl alanine, alanine and leucine and the beta-hydroxy acid is 3-hydroxy-4-methyl octanoic acid. SCH 58149 exhibited weak activity against cholesterol ester transfer protein (CETP) with an IC50 Of 50 mu M. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00224-8