(+/-)-2-(4-Methoxyphenyl)-7-methylchroman-4-one | 91271-49-7

• 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: (+/-)-2-(4-Methoxyphenyl)-7-methylchroman-4-one
• 英文别名: 2-(4-methoxyphenyl)-7-methyl-2,3-dihydrochromen-4-one
• CAS: 91271-49-7
• 化学式: C₁₇H₁₆O₃
• 分子量: 268.312
• InChiKey: OVTRXNFXZXVKKU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-<2-Hydroxy-4-methyl-phenyl>-3-<4-methoxy-phenyl>-prop-2-en-1-on 在 sodium acetate 作用下， 以 乙醇 为溶剂， 生成 (+/-)-2-(4-Methoxyphenyl)-7-methylchroman-4-one
  参考文献：
  名称：

  A new series of flavones, thioflavones, and flavanones as selective monoamine oxidase-B inhibitors

  摘要：

  A new series of synthetic flavones, thioflavones, and flavanones has been synthesized and evaluated as potential inhibitors of monoamine oxidase isoforms (MAO-A and -B). The most active series is the flavanone one with higher selective inhibitory activity against MAO-B. Some of these flavanones (mainly the most effective) have been separated and tested as single enantiomers. In order to investigate the MAOs recognition of the most active and selective compounds, a molecular modeling study has been performed using available Protein Data Bank (PDB) structures as receptor models for docking experiments. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.12.029

文献信息

• A new series of flavones, thioflavones, and flavanones as selective monoamine oxidase-B inhibitors
  作者：Franco Chimenti、Rossella Fioravanti、Adriana Bolasco、Paola Chimenti、Daniela Secci、Francesca Rossi、Matilde Yáñez、Francisco Orallo、Francesco Ortuso、Stefano Alcaro、Roberto Cirilli、Rosella Ferretti、M. Luisa Sanna

  DOI：10.1016/j.bmc.2009.12.029

  日期：2010.2

  A new series of synthetic flavones, thioflavones, and flavanones has been synthesized and evaluated as potential inhibitors of monoamine oxidase isoforms (MAO-A and -B). The most active series is the flavanone one with higher selective inhibitory activity against MAO-B. Some of these flavanones (mainly the most effective) have been separated and tested as single enantiomers. In order to investigate the MAOs recognition of the most active and selective compounds, a molecular modeling study has been performed using available Protein Data Bank (PDB) structures as receptor models for docking experiments. (C) 2009 Elsevier Ltd. All rights reserved.