cordyheptapeptide E | 1377420-77-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: cordyheptapeptide E
• 英文别名: cyclo((N-Me-Tyr)-Phe-(N-Me-Gly)-Pro-(N-Me-D-Tyr)-Leu-allo-Ile)；(3R,6S,9S,12S,15S,21S)-15-benzyl-9-[(2R)-butan-2-yl]-3,12-bis[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
• CAS: 1377420-77-3
• 化学式: C₄₉H₆₅N₇O₉
• 分子量: 896.097
• InChiKey: RSKSPMHQQIYPNU-CWAWLLILSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  65
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  209
• 氢给体数：
  5
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  cordyheptapeptide E 在 盐酸 作用下， 以 水 为溶剂， 反应 18.0h， 生成 L-别异亮氨酸
  参考文献：
  名称：

  Cyclic Heptapeptides, Cordyheptapeptides C–E, from the Marine-Derived Fungus Acremonium persicinum SCSIO 115 and Their Cytotoxic Activities

  摘要：

  Three new cycloheptapeptides, cordyheptapeptides C-E (1-3), were isolated from the fermentation extract of the marine-derived fungus Acremonium persicinum SCSIO 115. Their planar structures were elucidated on the basis of extensive MS, as well as 1D and 2D (COSY, HMQC, and HMBC) NMR spectroscopic data analyses. The absolute configurations of the amino acid residues were determined by single-crystal X-ray diffraction, Marfey's method, and chiral-phase HPLC analysis. Compounds 1 and 3 displayed cytotoxicity against SF-268, MCF-7, and NCI-H460 tumor cell lines with IC50 values ranging from 2.5 to 12.1 mu M.

  DOI：

  10.1021/np300152d