(25R)-26-[(β-D-glucopyranosyl)oxy]-2α-hydroxy-22α-methoxy-3β-[(O-β-D-xylopyranosyl-(1->2)-O-β-D-glucopyranosyl-(1->4)-β-D-galactopyranosyl)oxy]-5α-furost-9-en-12-one | 1174898-08-8

• 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: (25R)-26-[(β-D-glucopyranosyl)oxy]-2α-hydroxy-22α-methoxy-3β-[(O-β-D-xylopyranosyl-(1->2)-O-β-D-glucopyranosyl-(1->4)-β-D-galactopyranosyl)oxy]-5α-furost-9-en-12-one
• 英文别名: (1S,2S,4S,6R,7S,8R,9S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-en-10-one
• CAS: 1174898-08-8
• 化学式: C₅₁H₈₂O₂₅
• 分子量: 1095.2
• InChiKey: LTHSXTFUMINNAA-OZWOPQOISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.8
• 重原子数：
  76
• 可旋转键数：
  16
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  393
• 氢给体数：
  14
• 氢受体数：
  25

反应信息

• 作为反应物：
  描述：

  (25R)-26-[(β-D-glucopyranosyl)oxy]-2α-hydroxy-22α-methoxy-3β-[(O-β-D-xylopyranosyl-(1->2)-O-β-D-glucopyranosyl-(1->4)-β-D-galactopyranosyl)oxy]-5α-furost-9-en-12-one 在 β-D-glucosidase 、 水 作用下， 反应 10.0h， 以8 mg的产率得到(25R)-2α-hydroxy-3β-[(O-β-D-xylopyranosyl-(1->2)-O-β-D-glucopyranosyl-(1->4)-β-D-galactopyranosyl)oxy]-5α-spirost-9-en-12-one
  参考文献：
  名称：

  Steroidal saponins from the whole plants of Agave utahensis and their cytotoxic activity

  摘要：

  Phytochemical investigation of the whole plants of Agave utahensis Engelm. (Agavaceae) has resulted in the isolation of 15 steroidal saponins (1-15), including five spirostanol saponins (1-5) and three furostanol saponins (11-13). Structures of compounds 1-5 and 11-13 were determined by spectroscopic analysis and the results of hydrolytic cleavage. The isolated compounds were evaluated for their cytotoxic activity against HL-60 human promyelocytic leukemia cells. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.phytochem.2009.02.013

文献信息

• Steroidal saponins from the whole plants of Agave utahensis and their cytotoxic activity
  作者：Akihito Yokosuka、Yoshihiro Mimaki

  DOI：10.1016/j.phytochem.2009.02.013

  日期：2009.4

  Phytochemical investigation of the whole plants of Agave utahensis Engelm. (Agavaceae) has resulted in the isolation of 15 steroidal saponins (1-15), including five spirostanol saponins (1-5) and three furostanol saponins (11-13). Structures of compounds 1-5 and 11-13 were determined by spectroscopic analysis and the results of hydrolytic cleavage. The isolated compounds were evaluated for their cytotoxic activity against HL-60 human promyelocytic leukemia cells. (C) 2009 Elsevier Ltd. All rights reserved.