Mornigrol D

ID: ALA4634033

Chembl Id: CHEMBL4634033

PubChem CID: 46844471

Max Phase: Preclinical

Molecular Formula: C24H26O5

Molecular Weight: 394.47

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C=C(C)C(O)CC/C(C)=C/Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1

Standard InChI:  InChI=1S/C24H26O5/c1-14(2)21(27)9-5-15(3)4-8-19-20(11-18(26)12-22(19)28)24-10-16-6-7-17(25)13-23(16)29-24/h4,6-7,10-13,21,25-28H,1,5,8-9H2,2-3H3/b15-4+

Standard InChI Key:  CYMJAMYRLIVQLM-SYZQJQIISA-N

Associated Targets(non-human)

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

Molecule Features

Natural Product: NoOral: 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: 394.47Molecular Weight (Monoisotopic): 394.1780AlogP: 5.42#Rotatable Bonds: 7
Polar Surface Area: 94.06Molecular Species: NEUTRALHBA: 5HBD: 4
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.56CX Basic pKa: CX LogP: 5.00CX LogD: 4.98
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.40Np Likeness Score: 2.27

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