Synonyms
UNII 5S5A2Q39HX
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 DQFBYFPFKXHELB-VAWYXSNFSA-N
Smiles O=C(\C=C\c1ccccc1)c2ccccc2
InChI
InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H12O
Molecular Weight 208.26
AlogP 3.7
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Antioxidant activity assessed as DPPH radical scavenging activity at 50 ug/ml after 20 min None 18.63 %
Antioxidant activity assessed as reducing power of potassium ferricyanide at 50 ug/ml after 20 min by spectrophotometry None 42.43 %
Antioxidant activity assessed as hydrogen peroxide radical scavenging activity at 50 ug/ml after 10 min by spectrophotometry None 25.35 %
Antioxidant activity assessed as superoxide radical scavenging activity at 50 ug/ml after 10 min by NBT reduction assay None 32.6 %
Toxicity against third instar larve of Culex quinquefasciatus assessed as mortality at 100 ugcm'-3 after 24 hr Culex quinquefasciatus 100.0 %
Toxicity against third instar larve of Culex quinquefasciatus after 24 hr Culex quinquefasciatus 90.0 umol/dm3
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 10.0 mm
Antifungal activity against Rhizoctonia solani ITCC 5563 by food poisoning method Rhizoctonia solani 2.49 ug.mL-1
Antifungal activity against Athelia rolfsii ITCC 6181 by food poisoning method Athelia rolfsii 674.0 ug.mL-1
Antioxidant activity assessed as DPPH free radical scavenging activity after 20 min by UV-Vis spectrophotometric analysis None 9.11 %
Antibacterial activity against Pseudomonas aeruginosa MTCC 2581 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Pseudomonas aeruginosa 10.0 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 5.0 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 CHEMBL7976
FDA SRS 5S5A2Q39HX
PubChem 637760
SureChEMBL SCHEMBL27580
ZINC ZINC38139289