N-OCTANOYL-3-PYRROLINE

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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 ADEZFTIPKSHFFD-UHFFFAOYSA-N
Smiles CCCCCCCC(=O)N1CC=CC1
InChI
InChI=1S/C12H21NO/c1-2-3-4-5-6-9-12(14)13-10-7-8-11-13/h7-8H,2-6,9-11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H21NO
Molecular Weight 195.3
AlogP 2.81
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 20.31
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Hypocrea rufa CECT 2423 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Hypocrea rufa 38.0 %
Fungicidal activity against Penicillium italicum CECT 2294 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Penicillium italicum 31.2 %
Fungicidal activity against Aspergillus parasiticus CECT 2681 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Aspergillus parasiticus 19.3 %
Fungicidal activity against Phytophthora citrophthora assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Phytophthora citrophthora 48.3 %
Insecticidal activity against Oncopeltus fasciatus third-instar nymphs reared on diet based on sunflower seeds assessed as insect mortality at 7.5 ug/cm2 relative to untreated control Oncopeltus fasciatus 100.0 %
Insecticidal activity against Oncopeltus fasciatus third-instar nymphs reared on diet based on sunflower seeds assessed as insect mortality at 5 ug/cm2 relative to untreated control Oncopeltus fasciatus 20.0 %
Fungicidal activity against Verticillium dahliae CCM 269 assessed as inhibition of radial mycelial growth at 100 ug/mL after 6 days Verticillium dahliae 39.6 %
Fungicidal activity against Alternaria tenuis CECT 2662 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Alternaria tenuis 51.4 %
Fungicidal activity against Trichothecium roseum CECT 2410 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Trichothecium roseum 34.3 %
Fungicidal activity against Colletotrichum coccodes CCM 327 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Colletotrichum coccodes 76.7 %
Fungicidal activity against Colletotrichum gloeosporioides CECT 2859 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Colletotrichum gloeosporioides 35.4 %
Fungicidal activity against Galactomyces geotrichum CCM 245 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Galactomyces geotrichum 0.0 %
Fungicidal activity against Fusarium oxysporum f. sp. niveum CCM 259 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Fusarium oxysporum f. sp. niveum 30.5 %
Fungicidal activity against Fusarium oxysporum f. sp. gladioli CCM 233 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Fusarium oxysporum f. sp. gladioli 38.5 %
Fungicidal activity against Fusarium culmorum CCM 172 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Fusarium culmorum 24.5 %

Cross References

Resources Reference
ChEMBL CHEMBL2269840
PubChem 10535857
CONTENTS