5-[1-(2,5-DIHYDRO-1H-PYRROLYL)OCTYLYDENE]-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	RTUQJLWWIKYVAW-UHFFFAOYSA-N
Smiles	CCCCCCCC(=C1C(=O)OC(C)(C)OC1=O)N2CC=CC2
InChI	InChI=1S/C18H27NO4/c1-4-5-6-7-8-11-14(19-12-9-10-13-19)15-16(20)22-18(2,3)23-17(15)21/h9-10H,4-8,11-13H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H27NO4
Molecular Weight	321.41
AlogP	3.51
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	55.84
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Oncopeltus fasciatus third-instar nymphs reared on diet based on sunflower seeds assessed as insect mortality at 10 ug/cm2 relative to untreated control	Oncopeltus fasciatus	40.0 %
Fungicidal activity against Hypocrea rufa CECT 2423 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days	Hypocrea rufa	54.0 %
Fungicidal activity against Penicillium italicum CECT 2294 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days	Penicillium italicum	29.9 %
Fungicidal activity against Aspergillus parasiticus CECT 2681 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days	Aspergillus parasiticus	39.3 %
Fungicidal activity against Phytophthora citrophthora assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days	Phytophthora citrophthora	18.3 %
Fungicidal activity against Verticillium dahliae CCM 269 assessed as inhibition of radial mycelial growth at 100 ug/mL after 6 days	Verticillium dahliae	13.9 %
Fungicidal activity against Alternaria tenuis CECT 2662 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days	Alternaria tenuis	21.1 %
Fungicidal activity against Trichothecium roseum CECT 2410 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days	Trichothecium roseum	38.6 %
Fungicidal activity against Colletotrichum coccodes CCM 327 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days	Colletotrichum coccodes	18.8 %
Fungicidal activity against Colletotrichum gloeosporioides CECT 2859 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days	Colletotrichum gloeosporioides	29.9 %
Fungicidal activity against Galactomyces geotrichum CCM 245 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days	Galactomyces geotrichum	23.9 %
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	28.0 %
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	26.0 %
Fungicidal activity against Fusarium culmorum CCM 172 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days	Fusarium culmorum	39.7 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2269843
PubChem	10853214

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).