Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key CTEUILIVXVVQJX-UHFFFAOYSA-N
Smiles CCOC(=O)C1C(CC(=CC1=O)c2ccccc2)c3ccc(OC)cc3
InChI
InChI=1S/C22H22O4/c1-3-26-22(24)21-19(16-9-11-18(25-2)12-10-16)13-17(14-20(21)23)15-7-5-4-6-8-15/h4-12,14,19,21H,3,13H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22O4
Molecular Weight 350.41
AlogP 4.22
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 52.6
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Antibacterial activity against Erwinia chrysanthemi ITCC B-40 assessed as as growth inhibition after 24 hr by broth dilution method Erwinia chrysanthemi 5.9 ug.mL-1
Antibacterial activity against Xanthomonas oryzae ITCC B-47 assessed as as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Xanthomonas oryzae 0.0 mm
Antibacterial activity against Erwinia chrysanthemi ITCC B-40 assessed as as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Erwinia chrysanthemi 15.0 mm
Antifungal activity against Rhizoctonia solani ITCC 5563 by food poisoning method Rhizoctonia solani 116.0 ug.mL-1
Antifungal activity against Athelia rolfsii ITCC 6181 by food poisoning method Athelia rolfsii 347.0 ug.mL-1
Antioxidant activity assessed as DPPH free radical scavenging activity after 20 min by UV-Vis spectrophotometric analysis None 2.69 %
Antibacterial activity against Pseudomonas aeruginosa MTCC 2581 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Pseudomonas aeruginosa 0.0 mm
Antibacterial activity against Staphylococcus aureus MTCC 3160 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Staphylococcus aureus 0.0 mm
Antibacterial activity against Klebsiella pneumoniae MTCC 7028 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Klebsiella pneumoniae 0.0 mm
Antibacterial activity against Bacillus pumilus MTCC 2466 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Bacillus pumilus 0.0 mm
Antibacterial activity against Bacillus thuringiensis MTCC 6941 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Bacillus thuringiensis 0.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL2272742
PubChem 3672205