pregna-5,16-dien-3β-ol-20-one-3-O-β-D-glucopyranosyl(1→2)-[β-D-glucopyranosyl(1→3)]-β-D-glucopyranosyl(1→4)-β-D-galactopyranoside

• 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: pregna-5,16-dien-3β-ol-20-one-3-O-β-D-glucopyranosyl(1→2)-[β-D-glucopyranosyl(1→3)]-β-D-glucopyranosyl(1→4)-β-D-galactopyranoside
• 英文别名: allimacroside A
• 化学式: C₄₅H₇₀O₂₂
• 分子量: 963.038
• InChiKey: PQNWIMNLGSJTOI-QTJBYGFMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.27
• 重原子数：
  67.0
• 可旋转键数：
  13.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  353.9
• 氢给体数：
  13.0
• 氢受体数：
  22.0

反应信息

• 作为反应物：
  描述：

  pregna-5,16-dien-3β-ol-20-one-3-O-β-D-glucopyranosyl(1→2)-[β-D-glucopyranosyl(1→3)]-β-D-glucopyranosyl(1→4)-β-D-galactopyranoside 在 盐酸 作用下， 以 水 为溶剂， 反应 2.0h， 生成 16-妊娠双烯醇酮 、 葡萄糖 、 口服葡萄糖
  参考文献：
  名称：

  Allimacrosides A–E, new steroidal glycosides from Allium macrostemon Bunge

  摘要：

  A new pregnane-type steroidal glycoside (1), two new spirostane-type steroidal glycosides (2, 3), and two new furostane-type steroidal glycosides (4, 5), named allimacrosides A-E, together with four known compounds (6-9) were isolated from a 80% MeOH extract of Allium macrostemon Bunge. The identification and structural elucidation of these compounds were based on their 1D- and 2D-NMR spectra, and HR-FAB-MS data analysis. The isolated compounds were tested for cytotoxicity against four human tumor cell lines in vitro using the sulforhodamine B bioassay. (C) 2016 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2016.12.002

文献信息

• Allimacrosides A–E, new steroidal glycosides from Allium macrostemon Bunge
  作者：Yun Sik Kim、Won Se Suh、Kyoung Jin Park、Sang Un Choi、Kang Ro Lee

  DOI：10.1016/j.steroids.2016.12.002

  日期：2017.2

  A new pregnane-type steroidal glycoside (1), two new spirostane-type steroidal glycosides (2, 3), and two new furostane-type steroidal glycosides (4, 5), named allimacrosides A-E, together with four known compounds (6-9) were isolated from a 80% MeOH extract of Allium macrostemon Bunge. The identification and structural elucidation of these compounds were based on their 1D- and 2D-NMR spectra, and HR-FAB-MS data analysis. The isolated compounds were tested for cytotoxicity against four human tumor cell lines in vitro using the sulforhodamine B bioassay. (C) 2016 Elsevier Inc. All rights reserved.