tajixanthone hydrate-15-acetate | 1307893-19-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: tajixanthone hydrate-15-acetate
• 英文别名: emerixanthone D；15-acetyl tajixanthone；[(2S)-1-[(1R,2S)-1,11-dihydroxy-5-methyl-12-oxo-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-8-yl]-3-hydroxy-3-methylbutan-2-yl] acetate
• CAS: 1307893-19-1
• 化学式: C₂₇H₃₀O₈
• 分子量: 482.53
• InChiKey: MVIYDMFZAYXAHI-BVZALQNUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  35
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  123
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  tajixanthone hydrate-15-acetate 在 甲醇 、 potassium hydroxide 作用下， 反应 1.0h， 生成 tajixanthone hydrate
  参考文献：
  名称：

  Development of the Fluorescent Biosensor hCalmodulin (hCaM)L39C-monobromobimane(mBBr)/V91C-mBBr, a Novel Tool for Discovering New Calmodulin Inhibitors and Detecting Calcium

  摘要：

  A novel, sensible, and specific fluorescent biosensor of human calmodulin (hCaM), namely hCaM L39C-mBBr/V91C-mBBr, was constructed. The biosensor was useful for detecting ligands with opposing fluorescent signals, calcium ions (Ca(2+)) and CaM inhibitors in solution. Thus, the device was successfully applied to analyze the allosteric effect of Ca(2+) on trifluoroperazine (TFP) binding to CaM (Ca(2+) K(d) = 0.24 mu M +/- 0.03 with a stoichiometry 4.10 +/- 0.15; TFP K(d) similar to 5.74-0.53 mu M depending on the degree of saturation of Ca(2+), with a stoichiometry of 2:1). In addition, it was suitable for discovering additional xanthones (5, 6, and 8) with anti-CaM properties from the fungus Emericella 25379. The affinity of 1-5, 7, and 8 for the complex (Ca(2+))(4)-CaM was excellent because their experimental K(d)s were in the nM range (4-498 nM). Docking analysis predicted that 1-8 bind to CaM at sites I, III, and IV as does TFP.

  DOI：

  10.1021/jm200167g

文献信息

• Development of the Fluorescent Biosensor <i>h</i>Calmodulin (<i>h</i>CaM)L39C-<i>monobromobimane</i>(<i>mBBr</i>)/V91C-<i>mBBr</i>, a Novel Tool for Discovering New Calmodulin Inhibitors and Detecting Calcium
  作者：Martín González-Andrade、José Rivera-Chávez、Alejandro Sosa-Peinado、Mario Figueroa、Rogelio Rodríguez-Sotres、Rachel Mata

  DOI：10.1021/jm200167g

  日期：2011.6.9

  A novel, sensible, and specific fluorescent biosensor of human calmodulin (hCaM), namely hCaM L39C-mBBr/V91C-mBBr, was constructed. The biosensor was useful for detecting ligands with opposing fluorescent signals, calcium ions (Ca(2+)) and CaM inhibitors in solution. Thus, the device was successfully applied to analyze the allosteric effect of Ca(2+) on trifluoroperazine (TFP) binding to CaM (Ca(2+) K(d) = 0.24 mu M +/- 0.03 with a stoichiometry 4.10 +/- 0.15; TFP K(d) similar to 5.74-0.53 mu M depending on the degree of saturation of Ca(2+), with a stoichiometry of 2:1). In addition, it was suitable for discovering additional xanthones (5, 6, and 8) with anti-CaM properties from the fungus Emericella 25379. The affinity of 1-5, 7, and 8 for the complex (Ca(2+))(4)-CaM was excellent because their experimental K(d)s were in the nM range (4-498 nM). Docking analysis predicted that 1-8 bind to CaM at sites I, III, and IV as does TFP.