taurochenodeoxycholic acid
AlkaPlorer ID: AK002012
Synonym: '2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl) amino)ethanesulfonic acid', 'UR 906', 'Taurolite', 'N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)taurine', 'TUDCA', 'taurochenodeoxycholate anion', 'Taurochenodeoxycholate', 'N-ursodeoxycholoyltaurine', 'N-(3-alpha,7-beta-Dihydroxy-5-beta-cholan-24-oyl)-Taurine', 'taurine chenodeoxycholate', 'Ursodeoxycholyltaurine', 'tauroursodeoxycholic acid', 'taurochenodeoxycholate', 'taurochenodeoxycholic acid', '3alpha,7beta-dihydroxy-5beta-cholanoyltaurine', '2-{(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-ylamino}ethane-1-sulfonic acid', 'Chenodeoxycholoyltaurine', 'Taurochenodeoxycholic acid', 'taurochenodeoxycholate(1-)'
IUPAC Name: 2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3,7-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
Structure
SMILES: C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI: InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
InChIKey: BHTRKEVKTKCXOH-VSHSPWMTSA-N
Source
Properties Information
Molecule Weight: 499.71400000000034
TPSA？: 127.42000000000002
MolLogP？: 4.237600000000003
Number of H-Donors: 4
Number of H-Acceptors: 5
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | IC50 | 19952.62 | nM | 10.6019/CHEMBL4651402 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | IC50 | 20000.0 | nM | 10.6019/CHEMBL4651402 |