8-(3-methylbut-2-enyl)-2-phenylchroman-4-one

ID: ALA2270098

Chembl Id: CHEMBL2270098

PubChem CID: 17861867

Max Phase: Preclinical

Molecular Formula: C20H20O2

Molecular Weight: 292.38

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)=CCc1cccc2c1OC(c1ccccc1)CC2=O

Standard InChI:  InChI=1S/C20H20O2/c1-14(2)11-12-16-9-6-10-17-18(21)13-19(22-20(16)17)15-7-4-3-5-8-15/h3-11,19H,12-13H2,1-2H3

Standard InChI Key:  MBGNZLGXZSBWOJ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

Associated Targets(non-human)

Rotylenchulus reniformis (56 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Meloidogyne incognita (862 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

Calculated Properties

Molecular Weight: 292.38Molecular Weight (Monoisotopic): 292.1463AlogP: 4.90#Rotatable Bonds: 3
Polar Surface Area: 26.30Molecular Species: NEUTRALHBA: 2HBD: 0
#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 4.82CX LogD: 4.82
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.75Np Likeness Score: 1.42

References

1. Shakil NA, Pankaj, Kumar J, Pandey RK, Saxena DB..  (2008)  Nematicidal prenylated flavanones from Phyllanthus niruri.,  69  (3): [PMID:17904597] [10.1016/j.phytochem.2007.08.024]

Source