3-acetoxypregn-16-en-12,20-dione

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 3-acetoxypregn-16-en-12,20-dione
• 英文别名: [(8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
• 化学式: C₂₃H₃₂O₄
• 分子量: 372.505
• InChiKey: MPXJSJVWSXWSNI-QWCSTTASSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  27
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  60.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-acetoxypregn-16-en-12,20-dione 、 S-(4-叔-丁基苯甲基)[2-(1-甲基丁基)吡啶-3-基]硫代氨基甲酸酯 在 吡啶 作用下， 以 乙醇 为溶剂， 反应 18.0h， 以37%的产率得到3β-acetoxy-12-oxo-5α-pregna-16-ene-20-imemicarbazide
  参考文献：
  名称：

  12-氧代-5α-孕甾-16-烯-20-亚氨基脲类化合物、制备方法和用途

  摘要：

  本发明公开了12‑氧代‑5α‑孕甾‑16‑烯‑20‑亚氨基脲类化合物、制备方法和用途。本发明的化合物或其可药用的盐对乳腺癌细胞MCF‑7和MDA‑MB‑231、肺癌细胞A549、结肠癌细胞HT‑29均有较好的抑制作用，可用于制备治疗人乳腺癌、肺癌、结肠癌的药物。

  公开号：

  CN113024628A
• 作为产物：
  描述：

  在 sodium acetate 作用下， 反应 4.0h， 以54%的产率得到3-acetoxypregn-16-en-12,20-dione
  参考文献：
  名称：

  12-氧代-5α-孕甾-16-烯-20-亚氨基脲类化合物、制备方法和用途

  摘要：

  本发明公开了12‑氧代‑5α‑孕甾‑16‑烯‑20‑亚氨基脲类化合物、制备方法和用途。本发明的化合物或其可药用的盐对乳腺癌细胞MCF‑7和MDA‑MB‑231、肺癌细胞A549、结肠癌细胞HT‑29均有较好的抑制作用，可用于制备治疗人乳腺癌、肺癌、结肠癌的药物。

  公开号：

  CN113024628A

文献信息

• Methods and compositions for treating metabolic disorders
  申请人：Mootha Vamsi Krishna

  公开号：US20090143279A1

  公开（公告）日：2009-06-04

  The present invention provides methods of treating of disorders characterized by defective mitochondrial activity. In particular compounds of the present invention can be used in the treatment metabolic diseases and neurodegenerative diseases. The methods are also useful to increase oxidative phosphorylation or to decrease reactive oxygen species (ROS) production in a subject in need thereof.
• CELASTROL, GEDUNIN, AND DERIVATIVES THEREOF AS HSP90 INHIBITORS
  申请人：Vinson-Hieronymus Haley

  公开号：US20110263693A1

  公开（公告）日：2011-10-27

  Based on the discovery that celastrol and gedunin are Hsp90 inhibitors, the present invention provides novel inhibitors of Hsp90. and pharmaceutically acceptable salts, derivatives, and compositions thereof. The invention provides two classes of compounds. One class includes celastrol and its derivatives. The other class includes gedunin and its derivatives. The present invention further provides methods for treating disorders wherein Hsρ90 inhibition is desired (e.g., proliferative diseases, cancer, inflammatory diseases, fungal infections, etc.) comprising administering a therapeutically effective amount of an inventive compound to a subject in need thereof. Celastrol, gedunin, and derivatives thereof are particularly useful in the treatment of prostate cancer, breast cancer, ovarian cancer, lung cancer, and leukemia.
• REPORTER SYSTEM FOR HIGH THROUGHPUT SCREENING OF COMPOUNDS AND USES THEREOF
  申请人：RATAN Rajiv

  公开号：US20130005666A1

  公开（公告）日：2013-01-03

  The NF-E2-related factor 2 (Nrf2) is a key transcriptional regulator of antioxidant defense and detoxification. To directly monitor stabilization of Nrf2 we fused its Neh2 domain, responsible for the interaction with its nucleocytoplasmic regulator, Keap1, to firefly luciferase (Neh2-luciferase). It is shown herein that Neh2 domain is sufficient for recognition, ubiquitination and proteasomal degradation of Neh2-luciferase fusion protein. The novel Neh2-luc reporter system allows direct monitoring of the adaptive response to redox stress and classification of drugs based on the time-course of reporter activation. The novel reporter was used to screen a library of compounds to identify activators of Nrf2. The most robust and yet non toxic Nrf2 activators found—nordihydroguaiaretic acid, fisetin, and gedunin-induced astrocyte-dependent neuroprotection from oxidative stress via an Nrf2-dependent mechanism.
• US9200046B2
  申请人：——

  公开号：US9200046B2

  公开（公告）日：2015-12-01
• [EN] METHODS AND COMPOSITIONS FOR TREATING METABOLIC DISORDERS<br/>[FR] PROCÉDÉS ET COMPOSITIONS POUR TRAITER DES TROUBLES MÉTABOLIQUES
  申请人：MASSACHUSETTS INST TECHNOLOGY

  公开号：WO2008156654A2

  公开（公告）日：2008-12-24

  [EN] The present invention provides methods of treating of disorders characterized by defective mitochondrial activity. In particular compounds of the present invention can be used in the treatment metabolic diseases and neurodegenerative diseases. The methods are also useful to increase oxidative phosphorylation or to decrease reactive oxygen species (ROS) production in a subject in need thereof.
  [FR] La présente invention porte sur des procédés de traitement de troubles caractérisés par une activité mitochondriale défectueuse. En particulier, les composés de la présente invention peuvent être utilisés dans le traitement de maladies métaboliques et de maladies neurodégénératives. Les procédés sont également utiles pour augmenter la phosphorylation oxydative ou pour diminuer la production d'espèce oxygène réactive (ROS) chez un sujet en ayant besoin.