(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 黄酮类化合物
• 英文名称: (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
• 化学式: C50H58N2O18
• 分子量: 975.0
• InChiKey: JZJJLYHWYVCDHE-JHIHSVJXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.94
• 重原子数：
  70
• 可旋转键数：
  8
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  276
• 氢给体数：
  8
• 氢受体数：
  19

文献信息

• [EN] METHODS FOR IDENTIFYING AGENTS FOR TREATING SMOOTH MUSCLE DISORDERS AND COMPOSITIONS THEREOF<br/>[FR] PROCÉDÉS D'IDENTIFICATION D'AGENTS PERMETTANT DE TRAITER DES AFFECTIONS TOUCHANT LES MUSCLES LISSES ET COMPOSITIONS EN CONTENANT
  申请人：UNIV MASSACHUSETTS MEDICAL

  公开号：WO2014022139A1

  公开（公告）日：2014-02-06

  The invention generally relates to methods and compositions for identifying novel therapeutic agents, and uses thereof. More particularly, the invention relates to novel methods for identifying agents useful in treating smooth muscle disorders.