General Information of the Compound
| Compound ID |
CP0394872
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| Compound Name |
3 ALPHA-HYDROXY-7 ALPHA-FLUORO-5 BETA-CHOLAN-24-OIC A
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| Structure |
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| Formula |
C24H39FO3
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| Molecular Weight |
394.571
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| Canonical SMILES |
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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| InChI |
InChI=1S/C24H39FO3/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(26)12-15(23)13-20(22)25/h14-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
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| InChIKey |
QWEZKLSVOAPQTD-BSWAIDMHSA-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