Acetic acid 5,6,5',6',8'-pentaacetoxy-2,3,2',3'-tetramethyl-4,4'-dioxo-3,4,3',4'-tetrahydro-2H,2'H-[9,9']bi[benzo[g]chromenyl]-8-yl ester

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: Acetic acid 5,6,5',6',8'-pentaacetoxy-2,3,2',3'-tetramethyl-4,4'-dioxo-3,4,3',4'-tetrahydro-2H,2'H-[9,9']bi[benzo[g]chromenyl]-8-yl ester
• 英文别名: [5,8-Diacetoxy-2,3-dimethyl-4-oxo-9-(5,6,8-triacetoxy-2,3-dimethyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl)-2,3-dihydrobenzo[g]chromen-6-yl] acetate；[5,8-diacetyloxy-2,3-dimethyl-4-oxo-9-(5,6,8-triacetyloxy-2,3-dimethyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl)-2,3-dihydrobenzo[g]chromen-6-yl] acetate
• 化学式: C₄₂H₃₈O₁₆
• 分子量: 798.754
• InChiKey: HMTMLPWPHDBSMR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  58
• 可旋转键数：
  13
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  210
• 氢给体数：
  0
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  乙酸酐 、 5,5,6,6,8,8-六羟基-2,2,3,3-四甲基-2H,2H-9,9-bi苯并[g]色烯-4,4(3h,3h)-二酮 在 吡啶 作用下， 生成 Acetic acid 5,6,5',6',8'-pentaacetoxy-2,3,2',3'-tetramethyl-4,4'-dioxo-3,4,3',4'-tetrahydro-2H,2'H-[9,9']bi[benzo[g]chromenyl]-8-yl ester
  参考文献：
  名称：

  Four novel bis-(naphtho-γ-pyrones) isolated from Fusarium species as inhibitors of HIV-1 integrase

  摘要：

  Integration of viral DNA into host cell DNA is an essential step in retroviral (HIV-1) replication and is catalyzed by HIV-1 integrase. HIV-1 integrase is a novel therapeutic target and is the focus of efforts to identify effective inhibitors that will prevent, or cure HIV infections, Four novel naphtho-gamma-pyrones belonging to the chaetochromin and ustilaginoidin family, were discovered as inhibitors of HIV-1 integrase from the screening Of fungal extracts using a recombinant in vitro assay. These compounds inhibit both the Coupled and strand transfer activity of HIV-1 integrase with IC50 values of 1-3 and 4-12 muM respectively. The discovery structure elucidation chemical modification and the structure-activity relationship of these compounds are described. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)01057-0

文献信息

• Four novel bis-(naphtho-γ-pyrones) isolated from Fusarium species as inhibitors of HIV-1 integrase
  作者：Sheo B. Singh、Deborah L. Zink、Gerald F. Bills、Ana Teran、Keith C. Silverman、Russell B. Lingham、Peter Felock、Daria J. Hazuda

  DOI：10.1016/s0960-894x(02)01057-0

  日期：2003.2

  Integration of viral DNA into host cell DNA is an essential step in retroviral (HIV-1) replication and is catalyzed by HIV-1 integrase. HIV-1 integrase is a novel therapeutic target and is the focus of efforts to identify effective inhibitors that will prevent, or cure HIV infections, Four novel naphtho-gamma-pyrones belonging to the chaetochromin and ustilaginoidin family, were discovered as inhibitors of HIV-1 integrase from the screening Of fungal extracts using a recombinant in vitro assay. These compounds inhibit both the Coupled and strand transfer activity of HIV-1 integrase with IC50 values of 1-3 and 4-12 muM respectively. The discovery structure elucidation chemical modification and the structure-activity relationship of these compounds are described. (C) 2003 Elsevier Science Ltd. All rights reserved.