neopentologenin 5-O-β-D-glucopyranoside | 91291-48-4

• 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: neopentologenin 5-O-β-D-glucopyranoside
• 英文别名: (25S)-5β-spirostan-1β,2β,3β,4β,5β-pentol-5-O-β-D-glucopyranoside；(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,17-tetrol
• CAS: 91291-48-4
• 化学式: C₃₃H₅₄O₁₂
• 分子量: 642.785
• InChiKey: ZMWPXOWHGCULAK-PVBJFRRHSA-N

物化性质

• 沸点：
  769.2±60.0 °C(Predicted)
• 密度：
  1.43±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  45
• 可旋转键数：
  3
• 环数：
  7.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  199
• 氢给体数：
  8
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  neopentologenin 5-O-β-D-glucopyranoside 在 吡啶 、 硫酸 作用下， 以 乙醇 为溶剂， 反应 11.0h， 生成
  参考文献：
  名称：

  Konishi, Tenji; Kiyosawa, Shu; Shoji, Junzo, Chemical and pharmaceutical bulletin, 1984, vol. 32, # 4, p. 1451 - 1460

  摘要：

  DOI：
• 作为产物：
  描述：

  26-O-β-D-glucopyranosyl 22-methoxy-5β-furostane-1β,2β,3β,4β,5β,26-hexaol 5-O-β-D-glucopyranoside 在 almond emulsin 作用下， 反应 24.0h， 以90 mg的产率得到neopentologenin 5-O-β-D-glucopyranoside
  参考文献：
  名称：

  Konishi, Tenji; Kiyosawa, Shu; Shoji, Junzo, Chemical and pharmaceutical bulletin, 1984, vol. 32, # 4, p. 1451 - 1460

  摘要：

  DOI：

文献信息

• Steroids from herbs of <i>Reineckia carnea</i> and their anticomplement activities
  作者：Xu Xu、Bei Wu、Yanzhi Zhan、Wenping Huang、Shilin Yang、Quan Wen、Yulin Feng

  DOI：10.1080/14786419.2017.1423309

  日期：2019.6.3

  A new polyhydroxylated pregnane, named l beta,2 beta,3 beta,4 beta,5 beta,6 beta-hexolhydroxy-pregn-16-en-20-one (1), along with nine known (2-10) steroidal saponins were isolated from the whole plant of Reineckia carnea. Structure elucidations of all compounds were established by interpretation of their NMR spectral data, HR-ESI-MS and comparing with literatures. In addition, these compounds were evaluated with anticomplement activity. The result showed that compound 1 exhibited anticomplement effects with the CH50 values of 0.043 mg/mL, but saponins (2-10) showed no inhibition. Interestingly, hydrolysis of steroidal saponins (2-10) resulted in its aglycones (2a-10a) correspondingly which showed anticomplement activity with the CH50 values of 0.049-0.156 mg/mL.[GRAPHICS].