METHYL 2-((2R,6S)-6-(3-(2-((2S,3R)-3-BUTYLOXIRAN-2-YL)ETHOXY)PHENYL)TETRAHYDRO-2H-PYRAN-2-YL)ACETATE


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	ZFSKOCDOXGAWHP-MHTWAQMVSA-N
Smiles	CCCC[C@H]1O[C@H]1CCOc2cccc(c2)[C@@H]3CCC[C@H](CC(=O)OC)O3
InChI	InChI=1S/C22H32O5/c1-3-4-10-20-21(27-20)12-13-25-17-8-5-7-16(14-17)19-11-6-9-18(26-19)15-22(23)24-2/h5,7-8,14,18-21H,3-4,6,9-13,15H2,1-2H3/t18-,19+,20-,21+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H32O5
Molecular Weight	376.49
AlogP	4.14
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	57.29
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Solanum assessed as control at 1 kg/hacter post-emergently	Solanum	90.0 %
Herbicidal activity against Amaranthus spinosus assessed as control at 1 kg/hacter post-emergently	Amaranthus spinosus	40.0 %
Herbicidal activity against Abutilon assessed as control at 1 kg/hacter post-emergently	Abutilon	30.0 %
Herbicidal activity against biennial weeds assessed as control at 1 kg/hacter post-emergently	None	10.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL28666
PubChem	44277758

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).