Synonyms
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 HBWJZSWEQJLURT-QIGLBIQCSA-N
Smiles C\C=C(/C)\CC\C=C(/C)\C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O
InChI
InChI=1S/C25H30O5/c1-6-16(2)10-9-11-17(3)24(29)30-15-25(4,5)14-20-21(26)18-12-7-8-13-19(18)22(27)23(20)28/h6-8,11-13,28H,9-10,14-15H2,1-5H3/b16-6+,17-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H30O5
Molecular Weight 410.5
AlogP 5.7
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 80.67
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 30.0
Assay Description Organism Bioactivity Reference
Inhibition of spore germination of Magnaporthe oryzae Magnaporthe oryzae 0.2 ppm

Cross References

Resources Reference
ChEMBL CHEMBL462962