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 OEILZVSHVTYHKL-MZYNZGBKSA-N
Smiles CC(=CCC\C(=C\Cc1c(O)cc(\C=C\c2ccc(O)cc2O)cc1O)\C)C
InChI
InChI=1S/C24H28O4/c1-16(2)5-4-6-17(3)7-12-21-23(27)13-18(14-24(21)28)8-9-19-10-11-20(25)15-22(19)26/h5,7-11,13-15,25-28H,4,6,12H2,1-3H3/b9-8+,17-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H28O4
Molecular Weight 380.48
AlogP 6.53
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 80.92
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition after 72 hr by NCCLS M27-A broth microdilution method Botryotinia fuckeliana None
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition after 48 hr by NCCLS M27-A broth microdilution method Botryotinia fuckeliana None
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 3.29

Cross References

Resources Reference
ChEMBL CHEMBL2227759
PubChem 5281713
SureChEMBL SCHEMBL675663