4-CHLORO-3-NITRO-BENZENESULFONIC ACID 2-[(5R,5AR,8AS,9R)-8A-CHLORO-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YLOXYMETHYL]-PHENYL ESTER

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Search structure


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	XXYOTDROGUSUCC-UXLTUWBVSA-N
Smiles	COc1cc(cc(OC)c1OC)[C@@H]2c3cc4OCOc4cc3[C@H](OCc5ccccc5OS(=O)(=O)c6ccc(Cl)c(c6)[N+](=O)[O-])[C@H]7COC(=O)[C@]27Cl
InChI	InChI=1S/C35H29Cl2NO13S/c1-44-29-10-19(11-30(45-2)33(29)46-3)31-21-13-27-28(50-17-49-27)14-22(21)32(23-16-48-34(39)35(23,31)37)47-15-18-6-4-5-7-26(18)51-52(42,43)20-8-9-24(36)25(12-20)38(40)41/h4-14,23,31-32H,15-17H2,1-3H3/t23-,31-,32+,35-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C35H29Cl2NO13S
Molecular Weight	774.57
AlogP	6.43
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	179.25
Molecular species	None
Aromatic Rings	4.0
Heavy Atoms	52.0

Assay Description	Organism	Bioactivity	Reference
In vivo insecticidal activity against pre-third-instar larval stage of Mythimna separata (Oriental armyworm) in corn leaves assessed as induction of malformed pupae at 1 mg/ml treated for 3 secs before larval infestation on corn leaves measured after 48 hr by leaf-dipping method	Mythimna separata	None
In vivo insecticidal activity against pre-third-instar larval stage of Mythimna separata (Oriental armyworm) in corn leaves assessed as induction of slim and wrinkled larval bodies at 1 mg/ml treated for 3 secs before larval infestation on corn leaves measured after 48 hr by leaf-dipping method	Mythimna separata	None
In vivo insecticidal activity against pre-third-instar larval stage of Mythimna separata (Oriental armyworm) in corn leaves assessed as corrected mortality rate at 1 mg/ml treated for 3 secs before larval infestation on corn leaves measured after 35 days by leaf-dipping method	Mythimna separata	72.0 %
In vivo insecticidal activity against pre-third-instar larval stage of Mythimna separata (Oriental armyworm) in corn leaves assessed as corrected mortality rate at 1 mg/ml treated for 3 secs before larval infestation on corn leaves measured after 20 days by leaf-dipping method	Mythimna separata	57.7 %
In vivo insecticidal activity against pre-third-instar larval stage of Mythimna separata (Oriental armyworm) in corn leaves assessed as corrected mortality rate at 1 mg/ml treated for 3 secs before larval infestation on corn leaves measured after 10 days by leaf-dipping method	Mythimna separata	25.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2252713
PubChem	76333652

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).