General Information of the Compound
| Compound ID |
CP0057055
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| Compound Name |
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
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| Synonyms |
(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
3,7,12-Trihydroxycholanic acid
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid
81-25-4
BHQCQFFYRZLCQQ-OELDTZBJSA-N
CHEBI:16359
CHEMBL205596
Cholalic acid
Cholalin
Cholic Acid
Cholic acid [USAN]
Cholic acid, 5beta-
Cholsaeure
Colalin
G1JO7801AE
HSDB 982
NSC-6135
NSC6135
UNII-G1JO7801AE
cholate
cholic acid
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| Structure |
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| Formula |
C24H40O5
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| Molecular Weight |
408.579
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| Canonical SMILES |
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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| InChI |
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
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| InChIKey |
BHQCQFFYRZLCQQ-OELDTZBJSA-N
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| CAS |
81-25-4
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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
Protein ID: PT04975, G-protein coupled bile acid receptor 1
Clinical Information about the Compound