General Information of the Compound
| Compound ID |
CP0433207
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| Compound Name |
(4R)-4-[(5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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| Structure |
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| Formula |
C27H46O2
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| Molecular Weight |
402.663
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| Canonical SMILES |
CCC[C@H]1C[C@@H]2CCCC[C@]2(C)[C@H]2CC[C@]3(C)[C@H](CC[C@H]3[C@H]12)[C@H](C)CCC(O)=O
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| InChI |
InChI=1S/C27H46O2/c1-5-8-19-17-20-9-6-7-15-26(20,3)23-14-16-27(4)21(11-12-22(27)25(19)23)18(2)10-13-24(28)29/h18-23,25H,5-17H2,1-4H3,(H,28,29)/t18-,19+,20+,21-,22+,23+,25+,26+,27-/m1/s1
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| InChIKey |
JYYLZWZALJWCBH-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