516-50-7 (双羟萘酸噻嘧啶,Taurodeoxycholic acid)

CAS号:
516-50-7
中文名称:
双羟萘酸噻嘧啶
英文名称:
Taurodeoxycholic acid
分子式:
C26H45NO6S
分子量:
499.703607320786
简介:
Taurodeoxycholic acid 是一种胆汁酸,可稳定线粒体膜,减少自由基形成。Taurodeoxycholic acid 通过阻断钙介导的凋亡通路以及 Caspase-12 激活来抑制凋亡 (apoptosis)。Taurodeoxycholic acid 对 3-硝基丙酸诱导或稳定遗传的亨廷顿舞蹈病 (HD) 小鼠模型具有神经保护作用。

双羟萘酸噻嘧啶(516-50-7)名称与标识符

名称

中文别名:
2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-二羟基-10,13-二甲基-2,3,4,5,6,7,8,9,11,12,14,15,16,17-十四氢-1H-环戊并[a]菲-17-基]戊酰氨基]乙烷磺酸;牛黄去氧胆酸;双羟萘酸噻嘧啶;
英文别名:
Ethanesulfonic acid,2-[[(3a,5b,12a)-3,12-dihydroxy-24-oxocholan-24-yl]amino]-;Taurodeoxychloic Acid;2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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;Taurodeoxychloic Aci;TAURODEOXYCHLOIC ACID ALSO SEE T009005;Taurodeoxychloic Acid Discontinued See T009005;Taurodeoxycholic acid;[3H]-Deoxycholyltaurine;2-[[(3a,5,12)-3,12-Dihydroxy-24-oxocholan-24-yl]amino]ethanes;Deoxycholyltaurine;Deoxytaurocholic Acid;N-(3a,12a-Dihydroxy-5-cholan-24-oyl)taurine;taurochenodeoxycholic acid;Taurodesoxycholic Acid;Tudcabil;DTXSID00873418;N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)-taurine;MS-29280;Taurodeoxycholic acid [WHO-DD];W-204225;LMST05040013;N-(3a,12a-dihydroxy-5b-cholan-24-oyl)-Taurine;Sodium taurodeoxylate;Taurodesoxycholate;TDCA;Deoxycholyltaurine; Deoxytaurocholic acid; TDCA;Tudcabil;CS-0013959;20668G0RPI;6SB;Taurodesoxycholsaure;516-50-7;3.ALPHA.,12.ALPHA.-DIHYDROXY-5.BETA.-CHOLANIC ACID-24-TAURINE;Spectrum5_002017;Taurodeoxycholate;BRD-K33572481-001-01-0;Deoxy Cholate;2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid;BDBM50375592;SCHEMBL27304;TAURINE, N-(3.ALPHA.,12.ALPHA.-DIHYDROXY-5.BETA.-CHOLAN-24-OYL)-;Taurodeoxycholic acid sodium salt;2-(((3.ALPHA.,5.BETA.,12.ALPHA.)-3,12-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)ETHANESULFONIC ACID;HY-209;SODIUM TAURODEOXYCHOLATE;CHEBI:9410;J339.140J;HY209;CHEMBL412272;HY-B1899;Deoxytaurocholate;Q7688896;Ethanesulfonic acid, 2-(((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)amino)-;UNII-20668G0RPI;NS00120261;CCRIS 712;PD162598;SCHEMBL15049189;Tauroursodeoxycholic acid;Taurodeoxycholic acid sodium salt hydrate;2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid;tauro-deoxycholic acid;

标识符

InChIKey:
AWDRATDZQPNJFN-VAYUFCLWSA-N
Inchi:
1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
SMILES:
S(CCNC(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@@H]([C@@]21C)O)O)=O)(=O)(=O)O

双羟萘酸噻嘧啶(516-50-7)物化性质

实验特性

  • LogP : 4.86900
  • PSA : 132.31000

计算特性

  • 精确分子量 : 499.29700
  • 氢键供体数量 : 4
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 7
  • 同位素质量 : 499.29675933g/mol
  • 重原子数量 : 34
  • 复杂度 : 858
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 10
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 3.6
  • 拓扑分子极性表面积 : 132Ų

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