2-(((2R,3S,3AS,9BR)-2-ETHYL-3,3A,5,9B-TETRAHYDRO-2H-FURO[3,2-C]ISOCHROMEN-3-YLOXY)METHYL)BENZONITRILE


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	ZTGKYHKFDQLMBY-CGXNFDGLSA-N
Smiles	CC[C@H]1O[C@H]2[C@H](OCc3ccccc23)[C@H]1OCc4ccccc4C#N
InChI	InChI=1S/C21H21NO3/c1-2-18-20(23-12-15-8-4-3-7-14(15)11-22)21-19(25-18)17-10-6-5-9-16(17)13-24-21/h3-10,18-21H,2,12-13H2,1H3/t18-,19-,20+,21+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H21NO3
Molecular Weight	335.4
AlogP	3.39
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	51.48
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity
Phytotoxicity in Oryza sativa (rice) assessed as assessed as growth rate at 10 g/acre by Oryza sativa (rice) injury assay	Oryza sativa	91.0 %
Phytotoxicity in Oryza sativa (rice) assessed as assessed as growth rate at 30 g/acre by Oryza sativa (rice) injury assay	Oryza sativa	91.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth rate at 1 g/acre	Echinochloa crus-galli	91.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth rate at 3 g/acre	Echinochloa crus-galli	91.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth rate at 30 g/acre	Echinochloa crus-galli	0.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass)	Echinochloa crus-galli	3.2 ppm

Cross References

Resources	Reference
ChEMBL	CHEMBL2270882

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).