Triangularin; 2',6'-dihydroxy-4'-methoxy-3'-methylchalcone

ID: ALA4462424

Chembl Id: CHEMBL4462424

PubChem CID: 42607593

Max Phase: Preclinical

Molecular Formula: C17H16O4

Molecular Weight: 284.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1C

Standard InChI:  InChI=1S/C17H16O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+

Standard InChI Key:  JOWOJLYSOUYSCI-CMDGGOBGSA-N

Alternative Forms

1. Parent:

   

   ALA4462424

   Triangularin

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 284.31

Molecular Weight (Monoisotopic): 284.1049

AlogP: 3.31

#Rotatable Bonds: 4

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.39

CX Basic pKa: ┄

CX LogP: 4.94

CX LogD: 4.62

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: 0.95

References

1. Santi MD, Peralta MA, Puiatti M, Cabrera JL, Ortega MG..  (2019)  Melanogenic inhibitory effects of Triangularin in B16F0 melanoma cells, in vitro and molecular docking studies.,  27  (16): [PMID:31272835] [10.1016/j.bmc.2019.06.041]

Source

Source(1):

• Scientific Literature