astin K | 1449377-49-4

• 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: astin K
• 英文别名: (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-3,13-bis[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
• CAS: 1449377-49-4
• 化学式: C₂₅H₃₃Cl₂N₅O₈
• 分子量: 602.472
• InChiKey: DURHAIKRNROMJV-IYYMPUASSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  40
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  197
• 氢给体数：
  7
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  astin K 在 盐酸 、 水 作用下， 反应 24.0h， 生成 (R)-3-氨基-3-苯基丙酸
  参考文献：
  名称：

  Astins K–P, six new chlorinated cyclopentapeptides from Aster tataricus

  摘要：

  During further investigation on the methanol extract of roots and rhizomes of Aster tataricus, six new chlorinated cyclopentapeptides, designated as astins K-P (9-14), together with eight known derivatives, astins A-H (1-8), were isolated. Structures of the new cyclopeptides were established using extensive spectroscopic methods, and the absolute configurations were determined by the advanced Marfey's method. Astin P (14) represents a unique cyclopentapeptide linking as cyclo-(L-Pro (Cl-2)(1)-L-allo-Thr(2)-L-Ser(3)-L-beta-Phe(4)-L-Ava(5)). Astin B(2) showed cytotoxicity against BGC-823 cell with IC50 value of 19.2 mu g/ml. Astin C (3) exhibited cytotoxicity on HCT-116 and BGC-823 cells with IC50 values of 13.4 and 3.3 mu g/ml, respectively. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2013.07.006