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

Alternative Forms

  1. Parent:

    ALA4642119

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Associated Targets(non-human)

uidA Beta-glucuronidase (93 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Gusb Beta-glucuronidase (17 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 486.69Molecular Weight (Monoisotopic): 486.3345AlogP: 5.39#Rotatable Bonds: 2
Polar Surface Area: 94.83Molecular Species: ACIDHBA: 4HBD: 3
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.44CX Basic pKa: CX LogP: 4.75CX LogD: 1.90
Aromatic 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]

Source