pyrenulic acid G

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: pyrenulic acid G
• 英文别名: Pyrenulic acid G；(2E,4E)-5-[(1S,2R,4R,5aS,7aR,11aR,11bS)-4-[(2R)-butan-2-yl]-1-hydroxy-6,9-dimethyl-5-methylidene-1,2,5a,7a,8,11,11a,11b-octahydrobenzo[i][3]benzoxepin-2-yl]penta-2,4-dienoic acid
• 化学式: C₂₆H₃₆O₄
• 分子量: 412.569
• InChiKey: LBYDPIJWXFEKAF-HVTBUZGZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  66.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  pyrenulic acid G 在 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 甲醇 、 正己烷 、 二氯甲烷 为溶剂， 反应 23.75h， 生成 C₃₆H₄₆O₆
  参考文献：
  名称：

  Polyketides from the Cultured Lichen Mycobiont of a Vietnamese Pyrenula sp.

  摘要：

  A spore-derived mycobiont of a crustose Pyrenula sp. lichen collected in Vietnam was cultivated on a malt-yeast extract medium supplemented with 10% sucrose. Chemical investigation of the cultivated colonies led to the isolation of eight new alkylated decalin-type polyketides (1-8) along with three known compounds. The structures of these compounds were elucidated by spectroscopic and chemical means. This is the first instance of this type of polyketide being isolated from a cultured lichen mycobiont. The isolated polyketides 1 and 7 exhibited inhibitory activities against mammalian DNA polymerases α and β with IC50 values ranging from 8.1 to 19.5 μM. Compound 1 showed cytotoxic effects against the HCT116 human colon carcinoma cultured cell line with an IC50 value of 6.4 ± 0.7 μM.

  DOI：

  10.1021/np500143k