1-[3,5-二[(3-丁酰基-2,6-二羟基-4-甲氧基-5-甲基-苯基)甲基]-2,4,6-三羟基-苯基]丁烷-1-酮 | 55785-59-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 中文名称: 1-[3,5-二[(3-丁酰基-2,6-二羟基-4-甲氧基-5-甲基-苯基)甲基]-2,4,6-三羟基-苯基]丁烷-1-酮
• 英文名称: agrimol C
• 英文别名: 1-[3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]butan-1-one
• CAS: 55785-59-6
• 化学式: C₃₆H₄₄O₁₂
• 分子量: 668.738
• InChiKey: PFWJPXGNICZIQB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.1
• 重原子数：
  48
• 可旋转键数：
  15
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  211
• 氢给体数：
  7
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  间苯三酚甲醛 在 盐酸 、 甲醇 、 aluminum (III) chloride 、 sodium cyanoborohydride 、 potassium carbonate 作用下， 以 四氢呋喃 、 氯仿 、 水 、 硝基苯 、 1,2-二氯乙烷 、 丙酮 、 甲苯 为溶剂， 反应 8.58h， 生成 1-[3,5-二[(3-丁酰基-2,6-二羟基-4-甲氧基-5-甲基-苯基)甲基]-2,4,6-三羟基-苯基]丁烷-1-酮
  参考文献：
  名称：

  [EN] METHODS OF SYNTHESIS AND USES OF AGRIMOL COMPOUNDS
  [FR] PROCÉDÉS DE SYNTHÈSE ET UTILISATIONS DE COMPOSÉS AGRIMOLS

  摘要：

  Synthetic agrimol B and derivatives thereof ( "compounds" ) that have anticancer properties are disclosed. Methods for synthesizing the compounds with an overall yield ≥ 7% are disclosed. Pharmaceutical formulations in forms suitable for the delivery of the compounds to a subject in need thereof are disclosed. Methods of using the compounds for treating a cancer, reducing a cancer, or treating or ameliorating one or more symptoms associated with a cancer, such as non-small-cell lung cancer, in a subject are also disclosed. The methods include (i) administering to the subject the pharmaceutical formulation containing one or more compounds, for one or more times. The compounds can selectively kill cancer cells and/or cancer stem cells over non-cancerous cells by inducing mitochondria dysfunction and/or inhibiting ER to Golgi trafficking in the cancer cells and/or cancer stem cells.

  公开号：

  WO2023160543A1

文献信息

• [EN] METHODS OF SYNTHESIS AND USES OF AGRIMOL COMPOUNDS<br/>[FR] PROCÉDÉS DE SYNTHÈSE ET UTILISATIONS DE COMPOSÉS AGRIMOLS
  申请人：[en]VERSITECH LIMITED

  公开号：WO2023160543A1

  公开（公告）日：2023-08-31

  Synthetic agrimol B and derivatives thereof ( "compounds" ) that have anticancer properties are disclosed. Methods for synthesizing the compounds with an overall yield ≥ 7% are disclosed. Pharmaceutical formulations in forms suitable for the delivery of the compounds to a subject in need thereof are disclosed. Methods of using the compounds for treating a cancer, reducing a cancer, or treating or ameliorating one or more symptoms associated with a cancer, such as non-small-cell lung cancer, in a subject are also disclosed. The methods include (i) administering to the subject the pharmaceutical formulation containing one or more compounds, for one or more times. The compounds can selectively kill cancer cells and/or cancer stem cells over non-cancerous cells by inducing mitochondria dysfunction and/or inhibiting ER to Golgi trafficking in the cancer cells and/or cancer stem cells.