AC1L4JHE | 81905-83-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 单宁
• 英文名称: AC1L4JHE
• 英文别名: geraniin
• CAS: 81905-83-1
• 化学式: C₄₁H₂₈O₂₇
• 分子量: 952.657
• InChiKey: WTKZYPVTAXZSEM-SVYIMCMUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.1
• 重原子数：
  68.0
• 可旋转键数：
  2.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  450.25
• 氢给体数：
  14.0
• 氢受体数：
  27.0

反应信息

• 作为反应物：
  描述：

  AC1L4JHE 在 盐酸 作用下， 以 水 为溶剂， 反应 6.0h， 生成 D-葡萄糖
  参考文献：
  名称：

  Inhibitory effects of polyphenols toward HCV from the mangrove plant Excoecaria agallocha L.

  摘要：

  Four new polyphenols namely excoecariphenols A-D (1-4) were isolated from the Chinese mangrove plant Excoecaria agallocha L. together with 23 known phenolic compounds. The structures of new compounds were elucidated on the basis of extensive spectroscopic analyses including IR, MS, NMR, and CD data. Excoecariphenols A and B presented as the unusual flavane-based 1-thioglycosides. Part of the isolated polyphenols were tested against hepatitis C NS3-4A protease and HCV RNA in huh 7.5 cells. Excoecariphenol D, corilagin, geraniin, and chebulagic acid showed potential inhibition toward HCV NS3-4A protease with IC50 values in a range of 3.45-9.03 mu M, while excoecariphenol D and corilagin inhibited HCV RNA in huh 7.5 cells significantly. A primary structure-activity relationship (SAR) is discussed. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.11.109
• 作为产物：
  描述：

  elaeocarpusin 以 水 为溶剂， 反应 1.0h， 生成 geraniin 、 AC1L4JHE
  参考文献：
  名称：

  Tanaka, Takashi; Nonaka, Gen-ichiro; Nishioka, Itsuo, Journal of the Chemical Society. Perkin transactions I, 1986, p. 369 - 376

  摘要：

  DOI：

文献信息

• Tanaka, Takashi; Nonaka, Gen-ichiro; Nishioka, Itsuo, Journal of the Chemical Society. Perkin transactions I, 1986, p. 369 - 376
  作者：Tanaka, Takashi、Nonaka, Gen-ichiro、Nishioka, Itsuo、Miyahara, Kazumoto、Kawasaki, Toshio

  DOI：——

  日期：——
• Inhibitory effects of polyphenols toward HCV from the mangrove plant Excoecaria agallocha L.
  作者：Yongxin Li、Shanjiang Yu、Dong Liu、Peter Proksch、Wenhan Lin

  DOI：10.1016/j.bmcl.2011.11.109

  日期：2012.1

  Four new polyphenols namely excoecariphenols A-D (1-4) were isolated from the Chinese mangrove plant Excoecaria agallocha L. together with 23 known phenolic compounds. The structures of new compounds were elucidated on the basis of extensive spectroscopic analyses including IR, MS, NMR, and CD data. Excoecariphenols A and B presented as the unusual flavane-based 1-thioglycosides. Part of the isolated polyphenols were tested against hepatitis C NS3-4A protease and HCV RNA in huh 7.5 cells. Excoecariphenol D, corilagin, geraniin, and chebulagic acid showed potential inhibition toward HCV NS3-4A protease with IC50 values in a range of 3.45-9.03 mu M, while excoecariphenol D and corilagin inhibited HCV RNA in huh 7.5 cells significantly. A primary structure-activity relationship (SAR) is discussed. (C) 2011 Elsevier Ltd. All rights reserved.