sophorophenolone | 476645-90-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 异黄酮类化合物
• 英文名称: sophorophenolone
• 英文别名: 2,6-Dihydroxy-8-methoxy-10,11-dioxa-benzo[b]fluoren-5-one；1,8-dihydroxy-3-methoxy-[1]benzofuro[2,3-b]chromen-11-one
• CAS: 476645-90-6
• 化学式: C₁₆H₁₀O₆
• 分子量: 298.252
• InChiKey: KVZNFUGKQAFTBW-UHFFFAOYSA-N

物化性质

• 沸点：
  431.0±45.0 °C(Predicted)
• 密度：
  1.558±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  89.1
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  sophorophenolone 在 吡啶盐酸盐 作用下， 以43%的产率得到1,3,8-三羟基-11H-苯并呋喃并[2,3-b][1]苯并吡喃-11-酮
  参考文献：
  名称：

  Constrained phytoestrogens and analogues as ERβ selective ligands

  摘要：

  A new series of ERbeta (ERbeta) selective ligands has been prepared. One of the compounds 6, structurally related to the phytoestrogen apigenin 4, displays a binding preference for ERbeta over ERalpha of over 40-fold. In addition to its binding selectivity, 6 was able to potently induce metallothionein (an ERbeta specific response in human SAOS-2 cells) while demonstrating low potency in an ERalpha dependant ERE-tk luciferase assay in MCF-7 cells. Such receptor and cell selectivity could make 6 a useful molecular probe for better understanding the role of ERbeta in mammalian physiology. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00394-9
• 作为产物：
  描述：

  (2,4-dimethoxy-phenyl)-acetyl chloride 在 吗啉 、 三氯化铝 、 三溴化硼 、 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 四氢呋喃 、 二氯甲烷 、 氯仿 、 1,2-二氯乙烷 为溶剂， 生成 sophorophenolone
  参考文献：
  名称：

  Constrained phytoestrogens and analogues as ERβ selective ligands

  摘要：

  A new series of ERbeta (ERbeta) selective ligands has been prepared. One of the compounds 6, structurally related to the phytoestrogen apigenin 4, displays a binding preference for ERbeta over ERalpha of over 40-fold. In addition to its binding selectivity, 6 was able to potently induce metallothionein (an ERbeta specific response in human SAOS-2 cells) while demonstrating low potency in an ERalpha dependant ERE-tk luciferase assay in MCF-7 cells. Such receptor and cell selectivity could make 6 a useful molecular probe for better understanding the role of ERbeta in mammalian physiology. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00394-9

文献信息

• Substituted 10,11-benzo[b]fluoren-10-ones as estrogenic agents
  申请人：Wyeth

  公开号：US20030087955A1

  公开（公告）日：2003-05-08

  This invention provides estrogen receptor modulators of formula 1, having the structure 1 wherein X, Y 1 , Y 2 , Y 3 , Y 4 , Z 1 , Z 2 , Z 3 , and Z 4 are as defined in the specification, or a pharmaceutically acceptable salt thereof.

  这项发明提供了公式1的雌激素受体调节剂，具有结构 1 其中 X，Y 1 ，Y 2 ，Y 3 ，Y 4 ，Z 1 ，Z 2 ，Z 3 和Z 4 如规范中定义，或其药用可接受盐。
• Substituted 10,11-benzo[b]fluoren-10-ones as estrogenic agents
  申请人：Wyeth

  公开号：US06589980B2

  公开（公告）日：2003-07-08

  This invention provides estrogen receptor modulators of formula I, having the structure wherein X, Y1, Y2, Y3, Y4, Z1, Z2, Z3, and Z4 are as defined in the specification, or a pharmaceutically acceptable salt thereof.

  本发明提供了公式I的雌激素受体调节剂，其结构为X，Y1，Y2，Y3，Y4，Z1，Z2，Z3和Z4如规范中所定义，或其药学上可接受的盐。
• US6589980B2
  申请人：——

  公开号：US6589980B2

  公开（公告）日：2003-07-08
• Constrained phytoestrogens and analogues as ERβ selective ligands
  作者：Chris P Miller、Michael D Collini、Heather A Harris

  DOI：10.1016/s0960-894x(03)00394-9

  日期：2003.7

  A new series of ERbeta (ERbeta) selective ligands has been prepared. One of the compounds 6, structurally related to the phytoestrogen apigenin 4, displays a binding preference for ERbeta over ERalpha of over 40-fold. In addition to its binding selectivity, 6 was able to potently induce metallothionein (an ERbeta specific response in human SAOS-2 cells) while demonstrating low potency in an ERalpha dependant ERE-tk luciferase assay in MCF-7 cells. Such receptor and cell selectivity could make 6 a useful molecular probe for better understanding the role of ERbeta in mammalian physiology. (C) 2003 Elsevier Science Ltd. All rights reserved.