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18beta-glycyrrhetinic acid ID: ALA4642119
Chembl Id: CHEMBL4642119
PubChem CID: 155047303
Max Phase: Preclinical
Molecular Formula: C30H46O5
Molecular Weight: 486.69
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C30H46O5/c1-25-11-12-26(2,24(34)35)16-19(25)18-15-20(32)23-27(3)9-8-22(33)28(4,17-31)21(27)7-10-30(23,6)29(18,5)14-13-25/h15,19,21-23,31,33H,7-14,16-17H2,1-6H3,(H,34,35)/t19-,21+,22-,23+,25+,26-,27-,28-,29+,30+/m0/s1
Standard InChI Key: GSEPOEIKWTXTHS-ABXNNFBUSA-N
Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 486.69Molecular Weight (Monoisotopic): 486.3345AlogP: 5.39#Rotatable Bonds: 2Polar Surface Area: 94.83Molecular Species: ACIDHBA: 4HBD: 3#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.44CX Basic pKa: ┄CX LogP: 4.75CX LogD: 1.90Aromatic Rings: ┄Heavy Atoms: 35QED Weighted: 0.49Np Likeness Score: 3.13
References 1. Awolade P, Cele N, Kerru N, Gummidi L, Oluwakemi E, Singh P.. (2020) Therapeutic significance of β-glucuronidase activity and its inhibitors: A review., 187 [PMID:31835168 ] [10.1016/j.ejmech.2019.111921 ]