General Information of the Compound
| Compound ID |
CP0375715
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| Compound Name |
2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid
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| Synonyms |
TUDCA
tauroursodeoxycholate
tauroursodeoxycholic acid
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| Structure |
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| Formula |
C26H45NO6S
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| Molecular Weight |
499.714
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| Canonical SMILES |
C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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| 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
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| InChIKey |
BHTRKEVKTKCXOH-LBSADWJPSA-N
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| CAS |
14605-22-2
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06651, Bile salt export pump
Protein ID: PT01786, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
Protein ID: PT02509, G-protein coupled bile acid receptor 1
Protein ID: PT03505, Ileal sodium/bile acid cotransporter
Protein ID: PT06135, Solute carrier organic anion transporter family member 1A1
Protein ID: PT06139, Solute carrier organic anion transporter family member 1A5
Clinical Information about the Compound
Drug 1 ( tauroursodeoxycholic acid )
| Drug Name | tauroursodeoxycholic acid | ||
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