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 FOSOJOKQJFZOKV-RWRHWQIFSA-N
Smiles COc1ccc(\C=N\c2ccc(CCc3ccc(cc3)\N=C\c4ccc(OC)cc4)cc2)cc1
InChI
InChI=1S/C30H28N2O2/c1-33-29-17-9-25(10-18-29)21-31-27-13-5-23(6-14-27)3-4-24-7-15-28(16-8-24)32-22-26-11-19-30(34-2)20-12-26/h5-22H,3-4H2,1-2H3/b31-21+,32-22+

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H28N2O2
Molecular Weight 448.56
AlogP 7.42
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 9.0
Polar Surface Area 43.18
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0
Assay Description Organism Bioactivity Reference
Growth inhibition of Penicillium citrinum at 10 ppm after 96 hr by poisoned food technique Penicillium citrinum 21.0 %
Growth inhibition of Penicillium citrinum at 1000 ppm after 96 hr by poisoned food technique Penicillium citrinum 58.0 %
Growth inhibition of Penicillium citrinum at 100 ppm after 96 hr by poisoned food technique Penicillium citrinum 44.0 %
Growth inhibition of Fusarium oxysporum at 10 ppm after 96 hr by poisoned food technique Fusarium oxysporum 29.0 %
Growth inhibition of Fusarium oxysporum at 1000 ppm after 96 hr by poisoned food technique Fusarium oxysporum 46.0 %
Growth inhibition of Fusarium oxysporum at 100 ppm after 96 hr by poisoned food technique Fusarium oxysporum 36.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2268782
SureChEMBL SCHEMBL2453050