2′,4-dihydroxy-4′,6′-dimethoxy-3′-methylchalcone | 1195303-36-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: 2′,4-dihydroxy-4′,6′-dimethoxy-3′-methylchalcone
• 英文别名: 1-(2-Hydroxy-4,6-dimethoxy-3-methylphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one；1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
• CAS: 1195303-36-6
• 化学式: C₁₈H₁₈O₅
• 分子量: 314.338
• InChiKey: SEWZLIZAUPQMMM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  76
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-羟基-4,6-二甲氧基-3-甲基苯乙酮 、 对羟基苯甲醛 在 potassium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 24.0h， 以75%的产率得到2′,4-dihydroxy-4′,6′-dimethoxy-3′-methylchalcone
  参考文献：
  名称：

  Synthesis of C-methyl chalcones as HIV-integrase inhibitors—computational approach

  摘要：

  Eight new 3-methyl chalcones (3a-h) were synthesized for active inhibition against HIV-integrase basing on docking studies on a series of titled compounds. The selected integrase (IN) enzyme is taken as an attractive target for therapeutic drug design. The protease, reverse transcriptase, and IN were the three viral enzymes encoded within the HIV pol gene and translated as a polyprotein. Retroviral IN is an enzyme produced by a retrovirus (such as HIV) that enables its genetic material to be integrated into the DNA of the infected cell. Basing on the literature and computational study new analogs of C-methyl chalcones were identified as antiretroviral drugs. Prominent G-score was obtained for compounds 3e (-6.86604), 3g (-6.8236), and 3h (-6.58996) out of the estimated series of analogs.

  DOI：

  10.1007/s00044-013-0687-0

文献信息

• Synthesis of C-methyl chalcones as HIV-integrase inhibitors—computational approach
  作者：A. Vasu Babu、Ramesh Navudu、G. Trimurtulu、B. Hari Babu

  DOI：10.1007/s00044-013-0687-0

  日期：2014.2

  Eight new 3-methyl chalcones (3a-h) were synthesized for active inhibition against HIV-integrase basing on docking studies on a series of titled compounds. The selected integrase (IN) enzyme is taken as an attractive target for therapeutic drug design. The protease, reverse transcriptase, and IN were the three viral enzymes encoded within the HIV pol gene and translated as a polyprotein. Retroviral IN is an enzyme produced by a retrovirus (such as HIV) that enables its genetic material to be integrated into the DNA of the infected cell. Basing on the literature and computational study new analogs of C-methyl chalcones were identified as antiretroviral drugs. Prominent G-score was obtained for compounds 3e (-6.86604), 3g (-6.8236), and 3h (-6.58996) out of the estimated series of analogs.