2-<3α,7α,12α-Trihydroxy-5β-cholanoyl-(24)-amino>-aethan-sulfonsaeure-(1), N-<3α,7α,12α-Trihydroxy-5β-cholanoyl-(24)>-taurin, Taurocholsaeure | 81-24-3

• 物质功能分类: 天然产物 - 甾体化合物
• 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: 2-<3α,7α,12α-Trihydroxy-5β-cholanoyl-(24)-amino>-aethan-sulfonsaeure-(1), N-<3α,7α,12α-Trihydroxy-5β-cholanoyl-(24)>-taurin, Taurocholsaeure
• 英文别名: 3α,7α,12α-Trihydroxy-5β-cholanoyltaurin；Taurocholsaeure；2-(3α,7α,12α-Trihydroxy-5β-cholanoyl-(24)-amino)-aethan-sulfonsaeure-(1), N-(3α,7α,12α-Trihydroxy-5β-cholanoyl-(24))-taurin, Taurocholsaeure；2-[4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid
• CAS: 81-24-3；32747-06-1；59005-70-8；86386-60-9；90082-01-2；90082-04-5；107656-89-3
• 化学式: C₂₆H₄₅NO₇S
• 分子量: 515.712
• InChiKey: WBWWGRHZICKQGZ-URUOMYFHSA-N

物化性质

• 熔点：
  125°C (rough estimate)
• 比旋光度：
  D18 +38.8° (c = 2 in alcohol)
• 密度：
  1.0902 (rough estimate)
• 溶解度：
  乙醇（微溶）、甲醇（微溶）
• LogP：
  0.247 (est)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  35
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  153
• 氢给体数：
  5
• 氢受体数：
  7

制备方法与用途

生物活性

Taurocholic acid (N-Choloyltaurine) 是一种胆汁酸，参与脂肪的乳化。

靶点

Human Endogenous Metabolite

体内研究

The bile acid Taurocholic acid (TCA) exerts permeation enhancing effects in vivo.

化学性质 

非结晶形粉末。 熔点125℃（分解），[α]20/D+38.8°（乙醇-水）。易吸湿。易溶于水，溶于乙醇，几乎不溶于乙醚、乙酸乙酯。遇酸碱分解成胆酸和牛磺酸。

用途 

去氢胆酸的中间体。LD50（大鼠）380mg/kg。

生产方法 

由动物器官中提取。

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.