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 FULCVEBXFWAUBE-CPNJWEJPSA-N
Smiles CO\C=C(\C(=O)OC)/c1ccccc1COc2cccc3C(=C(C)C(=O)Oc23)C
InChI
InChI=1S/C23H22O6/c1-14-15(2)22(24)29-21-17(14)10-7-11-20(21)28-12-16-8-5-6-9-18(16)19(13-26-3)23(25)27-4/h5-11,13H,12H2,1-4H3/b19-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22O6
Molecular Weight 394.42
AlogP 4.1
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 71.06
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Pseudoperonospora cubensis at 200 mg/L relative to untreated control Pseudoperonospora cubensis 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2286982
PubChem 76320126