(S,E)-METHYL-3-METHYL-2-(1-(6-METHYL-2,4-DIOXO-2H-PYRAN-3(4H)-YLIDENE)ETHYLAMINO)BUTANOATE


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	FFQBMIOJCWAKSM-ZKQHCESOSA-N
Smiles	COC(=O)[C@@H](N\C(=C/1\C(=O)OC(=CC1=O)C)\C)C(C)C
InChI	InChI=1S/C14H19NO5/c1-7(2)12(14(18)19-5)15-9(4)11-10(16)6-8(3)20-13(11)17/h6-7,12,15H,1-5H3/b11-9+/t12-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H19NO5
Molecular Weight	281.3
AlogP	1.23
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	81.7
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
Stimulation of aerial parts development in Urochloa decumbens pregerminated seeds at 5x10'-4 mol/l at 28 degC after 24 to 48 hr by sand based radicle elongation assay	Urochloa decumbens	46.0 %
Stimulation of root biomass development in Urochloa decumbens pregerminated seeds at 5x10'-4 mol/l at 28 degC after 24 to 48 hr by sand based radicle elongation assay	Urochloa decumbens	46.0 %
Phytotoxicity against Ipomoea grandifolia pre-germinated seeds assessed as inhibition of aerial parts development at 5x10'-4 mol/l at 28 degC after 24 to 48 hr by sand based radicle elongation assay	Ipomoea grandifolia	68.0 %
Phytotoxicity against Ipomoea grandifolia pre-germinated seeds assessed as inhibition of root biomass development at 5x10'-4 mol/l at 28 degC after 24 to 48 hr by sand based radicle elongation assay	Ipomoea grandifolia	65.0 %
Phytotoxicity against Urochloa decumbens seeds assessed as inhibition of aerial parts development at 5x10'-5 mol/kg measured at 21 days after seed sowing by green house trials	Urochloa decumbens	-47.4 %
Phytotoxicity against Urochloa decumbens seeds assessed as inhibition of root biomass development at 5x10'-5 mol/kg measured at 21 days after seed sowing by green house trials	Urochloa decumbens	-45.7 %
Phytotoxicity against Ipomoea grandifolia seeds assessed as inhibition of aerial parts development at 5x10'-5 mol/kg measured at 21 days after seed sowing by green house trials	Ipomoea grandifolia	67.7 %
Phytotoxicity against Ipomoea grandifolia seeds assessed as inhibition of root biomass development at 5x10'-5 mol/kg measured at 21 days after seed sowing by green house trials	Ipomoea grandifolia	65.3 %
Phytotoxic activity against Cucumis sativus (cucumber)seeds assessed as inhibition of radicle growth at 10'-3 mol/l at 25 degC after 72 hr by filter-paper based radicle elongation assay	Cucumis sativus	80.8 %
Phytotoxic activity against Cucumis sativus (cucumber)seeds assessed as inhibition of radicle growth at 10'-4 mol/l at 25 degC after 72 hr by filter-paper based radicle elongation assay	Cucumis sativus	-6.4 %
Phytotoxic activity against Sorghum bicolor seeds assessed as inhibition of radicle growth at 10'-3 mol/l at 25 degC after 72 hr by filter-paper based radicle elongation assay	Sorghum bicolor	70.5 %
Phytotoxic activity against Sorghum bicolor seeds assessed as inhibition of radicle growth at 10'-4 mol/l at 25 degC after 72 hr by filter-paper based radicle elongation assay	Sorghum bicolor	17.2 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2229191
PubChem	76315065

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).