3-(HYDROXY(O-TOLYL)METHYLENE)-1-ISOPROPYLPYRROLIDINE-2,4-DIONE

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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 PKZOOMXPNWUVIK-YPKPFQOOSA-N
Smiles CC(C)N1CC(=O)\C(=C(\O)/c2ccccc2C)\C1=O
InChI
InChI=1S/C15H17NO3/c1-9(2)16-8-12(17)13(15(16)19)14(18)11-7-5-4-6-10(11)3/h4-7,9,18H,8H2,1-3H3/b14-13-

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H17NO3
Molecular Weight 259.3
AlogP 1.76
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 57.61
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 19.0
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 77.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as plant bleaching effect at 100 ug/mL Echinochloa crus-galli None
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 100 ug/mL Echinochloa crus-galli 77.3 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 10 ug/mL Echinochloa crus-galli 76.9 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as growth inhibition at 100 ug/mL Brassica napus 62.4 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as growth inhibition at 10 ug/mL Brassica napus 15.2 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition in green house at 375 g/ha pre-emergence treatment measured after 15 days Digitaria sanguinalis 30.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition in green house at 750 g/ha pre-emergence treatment measured after 15 days Digitaria sanguinalis 66.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition in green house at 375 g/ha pre-emergence treatment measured after 15 days Echinochloa crus-galli 43.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition in green house at 750 g/ha pre-emergence treatment measured after 15 days Echinochloa crus-galli 68.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition in green house at 1500 g/ha post-emergence treatment measured after 15 days Digitaria sanguinalis None
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition in green house at 1500 g/ha pre-emergence treatment measured after 15 days Digitaria sanguinalis None
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition in green house at 1500 g/ha post-emergence treatment measured after 15 days Echinochloa crus-galli 76.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition in green house at 1500 g/ha pre-emergence treatment measured after 15 days Echinochloa crus-galli 84.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition in green house at 1500 g/ha pre-emergence treatment measured after 15 days Amaranthus retroflexus 50.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition in green house at 1500 g/ha post-emergence treatment measured after 15 days Amaranthus retroflexus 0.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition in green house at 1500 g/ha post-emergence treatment measured after 15 days Brassica rapa subsp. oleifera 44.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition in green house at 1500 g/ha pre-emergence treatment measured after 15 days Brassica rapa subsp. oleifera 0.0 %
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 77.0 %
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 77.0 %
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 62.0 %
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 15.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2252304
PubChem 76315472
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