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 JVIXPWIEOVZVJC-BQYQJAHWSA-N
Smiles COc1cc(O)cc(\C=C\c2ccccc2)c1
InChI
InChI=1S/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3/b8-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14O2
Molecular Weight 226.27
AlogP 3.56
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 29.46
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Phomopsis obscurans assessed as growth inhibition at 30 uM after 144 hr by NCCLS M27-A broth microdilution method Phomopsis obscurans None
Antifungal activity against Diaporthe ampelina assessed as growth inhibition after 120 hr by NCCLS M27-A broth microdilution method Diaporthe ampelina None
Octanol-water partition coefficient, log P of the compound by HPLC analysis None 3.21
Nematocidal activity against Caenorhabditis elegans assessed as mortality Caenorhabditis elegans 4.0 ug ml-1

Cross References

Resources Reference
ChEMBL CHEMBL186366
PubChem 5281719
SureChEMBL SCHEMBL1650247
ZINC ZINC00899172