General Information of the Compound
| Compound ID |
CP0475680
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| Compound Name |
(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-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]-N-methylsulfonylpentanamide
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| Structure |
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| Formula |
C27H47NO5S
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| Molecular Weight |
497.742
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| Canonical SMILES |
CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)NS(C)(=O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
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| InChI |
InChI=1S/C27H47NO5S/c1-6-18-22-15-17(29)11-13-27(22,4)21-12-14-26(3)19(8-9-20(26)24(21)25(18)31)16(2)7-10-23(30)28-34(5,32)33/h16-22,24-25,29,31H,6-15H2,1-5H3,(H,28,30)/t16-,17-,18-,19-,20+,21+,22+,24+,25-,26-,27-/m1/s1
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| InChIKey |
DWTBFGDGXXLYHW-ZHWSUUDBSA-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: PT01286, Bile acid receptor
Protein ID: PT02509, G-protein coupled bile acid receptor 1