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 YRGJTDBGLPTDGN-PFONDFGASA-N
Smiles COc1ccc(\C(=C\2/C(=O)CN(C3CC3)C2=O)\O)c(OC)c1
InChI
InChI=1S/C16H17NO5/c1-21-10-5-6-11(13(7-10)22-2)15(19)14-12(18)8-17(16(14)20)9-3-4-9/h5-7,9,19H,3-4,8H2,1-2H3/b15-14-

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H17NO5
Molecular Weight 303.31
AlogP 1.01
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 76.07
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of plant growth at 10 ug/mL by cup test Echinochloa crus-galli 78.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of seedling growth at 100 ug/ml at 28 +/- 1 degC measured after 65 hr by cup test Echinochloa crus-galli 79.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of seedling growth at 10 ug/ml at 28 +/- 1 degC measured after 65 hr by cup test Echinochloa crus-galli 78.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of root growth at 100 ug/ml at 28 +/- 1 degC measured after 65 hr by root test Brassica rapa subsp. oleifera 77.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of root growth at 10 ug/ml at 28 +/- 1 degC measured after 65 hr by root test Brassica rapa subsp. oleifera 16.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2253126
PubChem 54693273