ID: ALA2235446

Max Phase: Preclinical

Molecular Formula: C27H32O6

Molecular Weight: 452.55

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  C=C(C)C(CC=C(C)C)Cc1c(O)cc(OC)c2c1OC(c1ccc(OC)cc1O)CC2=O

Standard InChI:  InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-22(29)13-25(32-6)26-23(30)14-24(33-27(20)26)19-10-9-18(31-5)12-21(19)28/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3

Standard InChI Key:  WGYZIUPQEBQQND-UHFFFAOYSA-N

Associated Targets(non-human)

Alpha-glucosidase MAL62 106 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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

Properties

Molecular Weight: 452.55Molecular Weight (Monoisotopic): 452.2199AlogP: 5.91#Rotatable Bonds: 8
Polar Surface Area: 85.22Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.08CX Basic pKa: CX LogP: 5.46CX LogD: 5.38
Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.48Np Likeness Score: 2.31

References

1. Rastija V, Beslo D, Nikolic S.  (2012)  Two-dimensional quantitative structureactivity relationship study on polyphenols as inhibitors of -glucosidase,  21  (12): [10.1007/s00044-011-9938-0]

Source