α-ilexanolic acid | 137881-53-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: α-ilexanolic acid
• 英文别名: (2S,4aS,4bR,6aR,8S,10aS,10bR)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-2-[(3R)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylic acid
• CAS: 137881-53-9
• 化学式: C₃₀H₄₆O₄
• 分子量: 470.693
• InChiKey: WBYSISSWBGFDOJ-XFKCKCGISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  34
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  74.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  α-ilexanolic acid 在 吡啶 、 lithium aluminium tetrahydride 作用下， 生成 Acetic acid (2S,4aS,4bR,6aR,8S,10aS,10bR)-8-acetoxy-2-((R)-4-acetoxy-3-methyl-pentyl)-4a,4b,7,7,10a-pentamethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b-tetradecahydro-chrysen-2-ylmethyl ester
  参考文献：
  名称：

  Ilexosides A, B, C and D, anti-allergic 18,19-seco-ursane glycosides from fruit of Ilex crenata

  摘要：

  Four novel 18,19-seco-ursane glycosides named ilexosides A, B, C and D have been isolated from Ilex crenata Thunb.. Their structures were established as novel glycosides of 3-beta-hydroxy-19-oxo-18,19-seco-11,13(18)-ursadiene-28-oic-acid on the basis of chemical and spectroscopic analysis. They exhibited ant-allergic activities.

  DOI：

  10.1016/0040-4039(91)80826-r
• 作为产物：
  描述：

  ilexoside E 在 NaH₂PO₄ buffer 作用下， 以 乙醇 、 水 为溶剂， 反应 336.0h， 生成 α-ilexanolic acid
  参考文献：
  名称：

  Ilexosides E, F, G, H and I, novel 18,19-seco-ursane glycosides from fruit of ilex crenata

  摘要：

  From the fresh fruits of Ilex crenata has been isolated five new saponins named ilexosides E, F, G, H and I, respectively. Their structures were established on the basis of spectral and chemical evidence. They exhibited anti-allergic activities.

  DOI：

  10.1016/s0040-4020(01)89724-6