General Information of the Compound
| Compound ID |
CP0412627
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| Compound Name |
(4R)-4-[(5S,7S,8R,9S,10S,13R,14S,17R)-7-ethyl-10,13-dimethyl-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 |
C26H44O2
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| Molecular Weight |
388.636
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| Canonical SMILES |
CC[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/C26H44O2/c1-5-18-16-19-8-6-7-14-25(19,3)22-13-15-26(4)20(10-11-21(26)24(18)22)17(2)9-12-23(27)28/h17-22,24H,5-16H2,1-4H3,(H,27,28)/t17-,18+,19+,20-,21+,22+,24+,25+,26-/m1/s1
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| InChIKey |
JIEXXNYQIHBGDL-NQGRPBMFSA-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