ID: ALA2269339

Max Phase: Preclinical

Molecular Formula: C19H20O6

Molecular Weight: 344.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(CCc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C19H20O6/c1-12(2-3-13-4-7-15(20)17(22)10-13)25-19(24)9-6-14-5-8-16(21)18(23)11-14/h4-12,20-23H,2-3H2,1H3/b9-6+

Standard InChI Key:  JUZFAKSVZZEOIL-RMKNXTFCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 344.36

Molecular Weight (Monoisotopic): 344.1260

AlogP: 3.09

#Rotatable Bonds: 6

Polar Surface Area: 107.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.95

CX Basic pKa:

CX LogP: 4.18

CX LogD: 4.16

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.36

Np Likeness Score: 0.86

References

1. Svetaz L, Tapia A, López SN, Furlán RL, Petenatti E, Pioli R, Schmeda-Hirschmann G, Zacchino SA..  (2004)  Antifungal chalcones and new caffeic acid esters from Zuccagnia punctata acting against soybean infecting fungi.,  52  (11): [PMID:15161186] [10.1021/jf035213x]

Source

Source(1):

• Scientific Literature