(2E,4E)-3-Methyl-6-(2,4,4-trimethyl-1-methylene-2,3,4,5,6,7-hexahydro-1H-inden-2-yl)-hexa-2,4-dienoic acid | 123300-68-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: (2E,4E)-3-Methyl-6-(2,4,4-trimethyl-1-methylene-2,3,4,5,6,7-hexahydro-1H-inden-2-yl)-hexa-2,4-dienoic acid
• 英文别名: (2E,4E)-3-methyl-6-(2,7,7-trimethyl-3-methylidene-1,4,5,6-tetrahydroinden-2-yl)hexa-2,4-dienoic acid
• CAS: 123300-68-5
• 化学式: C₂₀H₂₈O₂
• 分子量: 300.441
• InChiKey: HEVXQLBAMFMFKU-HBUFCQDRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  维A酸 生成 (2E,4E)-3-Methyl-6-(2,4,4-trimethyl-1-methylene-2,3,4,5,6,7-hexahydro-1H-inden-2-yl)-hexa-2,4-dienoic acid
  参考文献：
  名称：

  TANAKA, HIDEO;KAGECHIKA, HIROYUKI;SUGITA, KAZUYUKI;HASHIMOTO, YUICHI;ITAI+, TETRAHEDRON LETT., 29,(1988) N 48, C. 6279-6282

  摘要：

  DOI：

文献信息

• LIGAND SEARCHING DEVICE, LIGAND SEARCHING METHOD, PROGRAM, AND RECORDING MEDIUM
  申请人：In-Silico Sciences, Inc.

  公开号：EP1724697A1

  公开（公告）日：2006-11-22

  The present invention is directed to serve ligand screening apparatuses, ligand screening methods, programs and recording medium for studying the binding analysis between a receptor including an induced-fit type receptor and a ligand. First, analysis and calculation of normal mode are conducted, and then fluctuation of dihedral angle of main chain in a steady state is calculated. Then by carrying out molecular dynamic calculation while imposing constraint on each atom based on the fluctuation, dynamic structure of the receptor is predicted more accurately. By using the dynamic structure obtained in the molecular dynamic calculation and an interaction function, receptor/ligand binding which is also applicable to an induced-fit type receptor is predicted with high accuracy.

  本发明涉及配体筛选装置、配体筛选方法、程序和记录介质，用于研究包括诱导拟合型受体在内的受体与配体之间的结合分析。首先进行法向模式分析和计算，然后计算稳定状态下主链二面角的波动。然后进行分子动力学计算，同时根据波动对每个原子施加约束，从而更准确地预测受体的动态结构。利用分子动力学计算得到的动态结构和相互作用函数，可以高精度地预测受体与配体的结合，这种结合也适用于诱导拟合型受体。
• Reaction of retinoic acid in sulfuric acid
  作者：Hideo Tanaka、Hiroyuki Kagechika、Kazuyuki Sugita、Yuichi Hashimoto、Akiko Itai、Koichi Shudo

  DOI：10.1016/s0040-4039(00)82325-4

  日期：1988.1
• USE OR RETINOIDS TO LOWER PLASMA LEVELS OF LIPOPROTEIN (a)
  申请人：WARNER-LAMBERT COMPANY

  公开号：EP0808159A1

  公开（公告）日：1997-11-26
• Ligand searching device, ligand searching method, program, and recording medium
  申请人：Umeyama Hideaki

  公开号：US20070166760A1

  公开（公告）日：2007-07-19

  The present invention is directed to serve ligand screening apparatuses, ligand screening methods, programs and recording medium for studying the binding analysis between a receptor including an induced-fit type receptor and a ligand. First, analysis and calculation of normal mode are conducted, and then fluctuation of dihedral angle of main chain in a steady state is calculated. Then by carrying out molecular dynamic calculation while imposing constraint on each atom based on the fluctuation, dynamic structure of the receptor is predicted more accurately. By using the dynamic structure obtained in the molecular dynamic calculation and an interaction function, receptor/ligand binding which is also applicable to an induced-fit type receptor is predicted with high accuracy.
• IDENTIFICATION AND TARGETED MODULATION OF GENE SIGNALING NETWORKS
  申请人：CAMP4 THERAPEUTICS CORPORATION

  公开号：US20210254056A1

  公开（公告）日：2021-08-19

  The present invention provides methods and compositions for the evaluation, alteration and/or optimization of gene signaling. Methods and systems are also provided which exploit the information generated in the identification of new targets and non-canonical signaling pathways.