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Muricholate ID: ALA2074894
PubChem CID: 70691029
Max Phase: Preclinical
Molecular Formula: C24H40O5
Molecular Weight: 408.58
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Synonyms: Muricholate | muricholate|CHEMBL2074894
Canonical SMILES: C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3C(O)C(O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15?,16+,17+,18?,20+,21?,22?,23-,24-/m1/s1
Standard InChI Key: DKPMWHFRUGMUKF-UHNJNHTRSA-N
Molfile:
RDKit 2D
32 35 0 0 0 0 0 0 0 0999 V2000
5.8707 -7.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1563 -7.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4418 -7.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4418 -8.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1562 -9.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8707 -8.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5852 -7.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2997 -7.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2997 -8.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5852 -9.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5852 -6.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2997 -6.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0141 -6.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0142 -7.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7987 -7.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2837 -7.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7988 -6.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0537 -5.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5017 -5.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8607 -5.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1156 -4.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9226 -4.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1775 -3.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4746 -5.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0141 -5.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2997 -7.1598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0142 -8.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5852 -8.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8707 -7.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0142 -9.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5852 -10.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7273 -9.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
1 7 1 0
6 1 1 0
10 6 1 0
8 9 1 0
9 10 1 0
7 11 1 0
8 7 1 0
14 8 1 0
11 12 1 0
12 13 1 0
13 17 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 6
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
13 25 1 1
8 26 1 1
14 27 1 6
7 28 1 6
1 29 1 1
9 30 1 0
10 31 1 0
4 32 1 6
M END Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 408.58Molecular Weight (Monoisotopic): 408.2876AlogP: 3.45#Rotatable Bonds: 4Polar Surface Area: 97.99Molecular Species: ACIDHBA: 4HBD: 4#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.60CX Basic pKa: ┄CX LogP: 2.72CX LogD: -0.01Aromatic Rings: ┄Heavy Atoms: 29QED Weighted: 0.57Np Likeness Score: 2.41
References 1. Hata S, Wang P, Eftychiou N, Ananthanarayanan M, Batta A, Salen G, Pang KS, Wolkoff AW.. (2003) Substrate specificities of rat oatp1 and ntcp: implications for hepatic organic anion uptake., 285 (1): [PMID:12842829 ] [10.1152/ajpgi.00352.2002 ]