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 JBRXRVFXQIKPEA-UHFFFAOYSA-N
Smiles COc1cc2nc3occc3c(OC)c2cc1OC
InChI
InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13NO4
Molecular Weight 259.26
AlogP 2.47
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 53.72
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Diaporthe ampelina assessed as growth inhibition at 30 uM after 120 hr by microplate photometric analysis Diaporthe ampelina None
Antifungal activity against Phomopsis obscurans assessed as growth inhibition at 300 uM after 120 hr by microplate photometric analysis Phomopsis obscurans 100.0 %
Antifungal activity against Phomopsis obscurans assessed as growth inhibition at 30 uM after 120 hr by microplate photometric analysis Phomopsis obscurans 80.0 %
Antifungal activity against Colletotrichum gloeosporioides assessed as growth inhibition at 300 uM after 48 hr by microplate photometric analysis Colletotrichum gloeosporioides 50.0 %
Antifungal activity against Colletotrichum fragariae assessed as growth inhibition at 30 to 300 uM after 48 hr by microplate photometric analysis Colletotrichum fragariae None

Cross References

Resources Reference
ChEMBL CHEMBL278779
PubChem 10227
SureChEMBL SCHEMBL23870280
ZINC ZINC00900216