(3-heptyl-5-hydroxyphenyl) 2-heptyl-4-hydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate | 1020408-63-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 单宁
• 英文名称: (3-heptyl-5-hydroxyphenyl) 2-heptyl-4-hydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate
• CAS: 1020408-63-2
• 化学式: C₃₉H₅₈O₁₅
• 分子量: 766.881
• InChiKey: FTTHHGZRBOOVTE-WNQXWLONSA-N

物化性质

• 沸点：
  987.1±65.0 °C(Predicted)
• 密度：
  1.38±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  54
• 可旋转键数：
  21
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  245
• 氢给体数：
  9
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  (3-heptyl-5-hydroxyphenyl) 2-heptyl-4-hydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate 在 盐酸 作用下， 以 水 为溶剂， 反应 12.0h， 以24.0 mg的产率得到5-庚基苯-1,3-二醇
  参考文献：
  名称：

  Phenolic Glycosides from the Filamentous Fungus Acremonium sp. BCC 14080

  摘要：

  New phenolic mono- and digalactopyranosides (1 and 2), their aglycone KS-501a (3), and a new phenolic 4-O-methylglucopyranoside (4) were isolated from the filamentous fungus Acremonium sp. BCC 14080. Structures of these compounds were elucidated by extensive MS and NMR spectroscopic analyses. Compound 1 displayed anti-HSV-1 activity with an IC(50) value of 7.2 mu M. Compound 3 exhibited activity against Plasmodium falciparum K1 with an IC(50) value of 9.9 mu M.

  DOI：

  10.1021/np070689m