General Information of the Compound
| Compound ID |
CP0873036
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| Compound Name |
23(S)-methyl-6a-methyl-3a,7a-dihydroxy-5b-cholan-24-oic acid
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| Structure |
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| Formula |
C26H44O4
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| Molecular Weight |
420.634
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| Canonical SMILES |
C[C@H](C[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](C)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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| InChI |
InChI=1S/C26H44O4/c1-14(12-15(2)24(29)30)18-6-7-19-22-20(9-11-25(18,19)4)26(5)10-8-17(27)13-21(26)16(3)23(22)28/h14-23,27-28H,6-13H2,1-5H3,(H,29,30)/t14-,15+,16-,17-,18-,19+,20+,21?,22+,23-,25-,26-/m1/s1
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| InChIKey |
LPHVFIFMGROHAK-AQQOVXDJSA-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