1-I-PROPYL-3-(ALPHA-HYDROXY-4-METHYLBENZYLIDENE)PYRROLIDINE-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 MYTJCVCEPQZZSI-YPKPFQOOSA-N
Smiles CC(C)N1CC(=O)\C(=C(\O)/c2ccc(C)cc2)\C1=O
InChI
InChI=1S/C15H17NO3/c1-9(2)16-8-12(17)13(15(16)19)14(18)11-6-4-10(3)5-7-11/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 78.4 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 10 ug/mL Echinochloa crus-galli 76.8 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as growth inhibition at 100 ug/mL Brassica napus 86.4 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as growth inhibition at 10 ug/mL Brassica napus 8.1 %
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 0.0 %
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 22.0 %
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 67.0 %
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 77.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition in green house at 1500 g/ha pre-emergence treatment measured after 15 days Amaranthus retroflexus 11.0 %
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 20.0 %
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 24.0 %
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 78.0 %
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 86.0 %
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 8.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2252306
PubChem 76308282
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