General Information of the Compound
| Compound ID |
CP0462412
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| Compound Name |
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]acetic acid
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| Synonyms |
glycodeoxycholate
glycodeoxycholic acid
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| Structure |
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| Formula |
C26H43NO5
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| Molecular Weight |
449.632
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| Canonical SMILES |
C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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| InChI |
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
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| InChIKey |
WVULKSPCQVQLCU-BUXLTGKBSA-N
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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: PT02509, G-protein coupled bile acid receptor 1
Protein ID: PT03505, Ileal sodium/bile acid cotransporter
Protein ID: PT06139, Solute carrier organic anion transporter family member 1A5
Clinical Information about the Compound
Drug 1 ( glycodeoxycholic acid )
| Drug Name | glycodeoxycholic acid | ||
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