ID: ALA2286767

Max Phase: Preclinical

Molecular Formula: C24H20O7

Molecular Weight: 420.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@H]1C(C)(C)OC(=O)[C@]12COc1ccc3c(=O)cc(-c4ccccc4)oc3c12

Standard InChI:  InChI=1S/C24H20O7/c1-13(25)29-21-23(2,3)31-22(27)24(21)12-28-17-10-9-15-16(26)11-18(30-20(15)19(17)24)14-7-5-4-6-8-14/h4-11,21H,12H2,1-3H3/t21-,24+/m1/s1

Standard InChI Key:  QSNBHLXYLHVCLT-QPPBQGQZSA-N

Molecule Features

Natural Product: Yes

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: 420.42

Molecular Weight (Monoisotopic): 420.1209

AlogP: 3.36

#Rotatable Bonds: 2

Polar Surface Area: 92.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: 1.23

References

1. Ammar MI, Nenaah GE, Mohamed AHH..  (2013)  Antifungal activity of prenylated flavonoids isolated from Tephrosia apollinea L. against four phytopathogenic fungi,  49  [10.1016/j.cropro.2013.02.012]

Source

Source(1):

• Scientific Literature