7-(4-CHLOROPHENYL)-3-((TETRAHYDRO-2H-PYRAN-2-YLOXY)METHYL)-5,7-DIHYDRO-4H-PYRANO[3,4-C]ISOXAZOLE


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	YHHJJXKJZHSDPB-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)C2OCCc3c(COC4CCCCO4)onc23
InChI	InChI=1S/C18H20ClNO4/c19-13-6-4-12(5-7-13)18-17-14(8-10-22-18)15(24-20-17)11-23-16-3-1-2-9-21-16/h4-7,16,18H,1-3,8-11H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H20ClNO4
Molecular Weight	349.81
AlogP	3.37
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	53.72
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Blumeria graminis infected on foliar spray based compound pre-treated first-leaf stage 7 day old barley plants assessed as barley powdery mildew disease control level at 250 ppm measured 7 days post fungal exposure relative to untreated control	Blumeria graminis	0.0 %
Fungicidal activity against Puccinia recondita infected foliar spray based compound pre-treated first-leaf stage wheat plants assessed as wheat leaf rust disease control level at 250 ppm measured 10 days post fungal exposure relative to untreated control	Puccinia recondita	0.0 %
Fungicidal activity against Phytophthora infestans zoosporangia infected on foliar spray based compound pre-treated 14 days old tomato plants assessed as tomato late blight disease control level at 250 ppm measured 4 days post fungal exposure relative to untreated control	Phytophthora infestans	9.0 %
Fungicidal activity against Botryotinia fuckeliana infected foliar spray based compound pre-treated first-leaf stage cucumber plants assessed as cucumber gray mold disease control level at 250 ppm measured 4 to 5 days post fungal exposure relative to untreated control	Botryotinia fuckeliana	0.0 %
Fungicidal activity against Rhizoctonia solani infected on foliar spray based compound pre-treated third-leaf stage rice plants assessed as rice sheath blight disease control level at 250 ppm measured 5 days post fungal exposure relative to untreated control	Rhizoctonia solani	0.0 %
Fungicidal activity against Magnaporthe oryzae infected on foliar spray based compound pre-treated second-leaf stage rice plants assessed as rice blast disease control level at 250 ppm measured 5 days post fungal exposure relative to untreated control	Magnaporthe oryzae	0.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272548
PubChem	76308890

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).