12-Oxo-3α-hydroxy-5β-cholansaeure | 4560-58-1

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 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: 12-Oxo-3α-hydroxy-5β-cholansaeure
• 英文别名: 12-Oxo-lithocholsaeure；3α-Hydroxy-12α-keto-cholansaeure；3α-Hydroxy-12-oxo-cholansaeure；3α-Hydroxy-12-ketocholansaeure；4-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
• CAS: 4560-58-1；5130-29-0；87590-97-4；87590-98-5；101312-41-8
• 化学式: C₂₄H₃₈O₄
• 分子量: 390.563
• InChiKey: CVNYHSDFZXHMMJ-JWSKDVHCSA-N

物化性质

• 熔点：
  165-167 °C
• 沸点：
  545.9±35.0 °C(Predicted)
• 密度：
  1.124±0.06 g/cm3(Predicted)
• 溶解度：
  DMF: 30 mg/ml,DMSO: 30 mg/ml,乙醇: 30 mg/ml,乙醇:PBS (pH 7.2) (1:3): 0.25 mg/ml

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  74.6
• 氢给体数：
  2
• 氢受体数：
  4

制备方法与用途

生物活性

12-Ketodeoxycholic acid 是一种胆汁酸，是肾脏的代谢物。12-Ketodeoxycholic acid 可以作为肾脏损伤的标志物。

靶点

IC50: metabolite from kidney

体外研究

Bile acids are produced from conjugation of cholesterol and its incorporation in the bile by the liver for secretion in the intestine.

文献信息

• STEROID COMPOUNDS AS TREG MODULATORS AND USES THEREOF
  申请人：New York University

  公开号：US20210347811A1

  公开（公告）日：2021-11-11

  Steroid compounds are disclosed that have a formula represented by the following: (I) and wherein R 1 , R 2 , R 3a , R 3b , R 4a , R 4b , R 5 , R 6a , R 6b , R 7 , R 8 , and n are as described herein. The compounds may be prepared as pharmaceutical compositions, and may be used for promoting differentiation of T regulatory (Treg) lymphocytes, and for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, inflammatory conditions, autoimmune disorders, and graft-versus-host disease.