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 BMHZZWBOMWMOER-OSTGZTDHSA-N
Smiles CO\C=C(\C(=O)OC)/c1ccccc1COc2ccccc2C(=O)\C=C\c3cccc(OC)c3
InChI
InChI=1S/C28H26O6/c1-31-19-25(28(30)33-3)23-12-5-4-10-21(23)18-34-27-14-7-6-13-24(27)26(29)16-15-20-9-8-11-22(17-20)32-2/h4-17,19H,18H2,1-3H3/b16-15+,25-19+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H26O6
Molecular Weight 458.5
AlogP 4.99
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 11.0
Polar Surface Area 71.06
Molecular species None
Aromatic Rings 3.0
Heavy Atoms 34.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Rhizoctonia solani assessed as fungicidal activity at 200 mg/L (beneficial crop - cucumber) Rhizoctonia solani 0.0 %
Antifungal activity against Botryotinia fuckeliana assessed as fungicidal activity at 200 mg/L (beneficial crop - cucumber) Botryotinia fuckeliana 11.0 %
Antifungal activity against Podosphaera fuliginea assessed as fungicidal activity at 200 mg/L (beneficial crop - cucumber) Podosphaera fuliginea 0.0 %
Antifungal activity against Pseudoperonospora cubensis assessed as fungicidal activity at 200 mg/L (beneficial crop - cucumber) Pseudoperonospora cubensis 61.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2251481
PubChem 16748314