shikometabolin D

• 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: shikometabolin D
• 英文别名: (11R,12R,13S,24R)-5,8,17,20-tetrahydroxy-12,24-bis(2-methylprop-1-enyl)hexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1,4,6,8,14(23),16,18,20-octaene-3,10,15,22-tetrone
• 化学式: C₃₂H₂₆O₈
• 分子量: 538.554
• InChiKey: DMZCLNIXSZEXPS-WVXNDRGBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.98
• 重原子数：
  40.0
• 可旋转键数：
  2.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  149.2
• 氢给体数：
  4.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  紫草素 在 phosphate buffer 、 Bacteriodes fragilis subsp. thetaotus suspension 作用下， 反应 72.0h， 以200 mg的产率得到shikometabolin A
  参考文献：
  名称：

  Shikometabolins A, B, C and D, novel dimeric naphthoquinone metabolites obtained from shikonin by human intestinal bacteria

  摘要：

  Shikometabolins A (2), B (3), C (4) and D (5), four novel naphthoquinone dimers, have been isolated after anaerobic incubation of shikonin (1) with Bacteroides fragillis subsp. thetaotus, and their structures have been determined by means of 2-D NMR spectroscopy including INADEQUATE experiments.

  DOI：

  10.1016/s0040-4039(00)75844-8

文献信息

• Shikometabolins A, B, C and D, novel dimeric naphthoquinone metabolites obtained from shikonin by human intestinal bacteria
  作者：Meselhy R. Meselhy、Shigetoshi Kadota、Koji Tsubono、Akihiko Kusai、Masao Hattori、Tsuneo Namba

  DOI：10.1016/s0040-4039(00)75844-8

  日期：1994.1

  Shikometabolins A (2), B (3), C (4) and D (5), four novel naphthoquinone dimers, have been isolated after anaerobic incubation of shikonin (1) with Bacteroides fragillis subsp. thetaotus, and their structures have been determined by means of 2-D NMR spectroscopy including INADEQUATE experiments.