General Information of the Compound
| Compound ID |
CP0443263
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| Compound Name |
6alpha-ethyl-23(S)-methyl-chenodeoxycholic acid
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| Structure |
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| Formula |
C26H44O5
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| Molecular Weight |
436.633
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| Canonical SMILES |
CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H](O)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/C26H44O5/c1-5-16-20-13-15(27)8-10-26(20,4)19-9-11-25(3)17(14(2)12-21(28)24(30)31)6-7-18(25)22(19)23(16)29/h14-23,27-29H,5-13H2,1-4H3,(H,30,31)/t14-,15-,16-,17-,18+,19+,20+,21+,22+,23-,25-,26-/m1/s1
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| InChIKey |
RXNAUBFWQLZYPM-RCYOWCBISA-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