(E)-4-Methyl-6-(7-oxo-7H-furo[3,2-g]chromen-4-yloxy)-hex-4-enal | 439806-61-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: (E)-4-Methyl-6-(7-oxo-7H-furo[3,2-g]chromen-4-yloxy)-hex-4-enal
• CAS: 439806-61-8
• 化学式: C₁₈H₁₆O₅
• 分子量: 312.322
• InChiKey: MBVCRJVQJYKMML-WUXMJOGZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.84
• 重原子数：
  23.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  69.65
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  (E)-4-Methyl-6-(7-oxo-7H-furo[3,2-g]chromen-4-yloxy)-hex-4-enal 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以2.0 mg的产率得到4-((E)-6-Hydroxy-3-methyl-hex-2-enyloxy)-furo[3,2-g]chromen-7-one
  参考文献：
  名称：

  Dihydroxybergamottin Caproate as a Potent and Stable CYP3A4 Inhibitor

  摘要：

  We investigated the inhibitory activity of the furanocoumarin derivatives from grapefruit juice to the drug metabolizing enzyme, cytochrome P450 (CYP) 3A4. Although two known furanocoumarin dimers GF-I-1 (1) and GF-I-4 (2) showed potent CYP3A4 inhibition with IC50 value of 0.07 muM. a semi-synthetic dihydroxybergamottin caproate (11), which was more stable and more simple than the dimers. exhibited comparable activity against CYP3A4. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(01)00362-5
• 作为产物：
  描述：

  6',7'-二羟薄荷素 在 sodium periodate 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 以3.3 mg的产率得到(E)-4-Methyl-6-(7-oxo-7H-furo[3,2-g]chromen-4-yloxy)-hex-4-enal
  参考文献：
  名称：

  Dihydroxybergamottin Caproate as a Potent and Stable CYP3A4 Inhibitor

  摘要：

  We investigated the inhibitory activity of the furanocoumarin derivatives from grapefruit juice to the drug metabolizing enzyme, cytochrome P450 (CYP) 3A4. Although two known furanocoumarin dimers GF-I-1 (1) and GF-I-4 (2) showed potent CYP3A4 inhibition with IC50 value of 0.07 muM. a semi-synthetic dihydroxybergamottin caproate (11), which was more stable and more simple than the dimers. exhibited comparable activity against CYP3A4. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(01)00362-5