General Information of the Compound
| Compound ID |
CP0403163
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| Compound Name |
2-[[(4R)-4-[(5S,7S,8R,9S,10S,13R,14S,17R)-7,10,13-trimethyl-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
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| Structure |
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| Formula |
C27H47NO4S
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| Molecular Weight |
481.743
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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](C)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
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| InChI |
InChI=1S/C27H47NO4S/c1-18(8-11-24(29)28-15-16-33(30,31)32)21-9-10-22-25-19(2)17-20-7-5-6-13-26(20,3)23(25)12-14-27(21,22)4/h18-23,25H,5-17H2,1-4H3,(H,28,29)(H,30,31,32)/t18-,19+,20+,21-,22+,23+,25+,26+,27-/m1/s1
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| InChIKey |
JREONYNGJLEEDW-HRNQFXIGSA-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