4-NITRO-BENZOIC ACID 2,6-DIMETHOXY-4-((5R,5AR,8AR)-6-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL)-PHENYL ESTER


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	QRNHROKBYYKACJ-AJHZIAPWSA-N
Smiles	COc1cc(cc(OC)c1OC(=O)c2ccc(cc2)[N+](=O)[O-])[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35
InChI	InChI=1S/C28H23NO10/c1-34-22-9-16(10-23(35-2)26(22)39-27(30)14-3-5-18(6-4-14)29(32)33)24-19-11-21-20(37-13-38-21)8-15(19)7-17-12-36-28(31)25(17)24/h3-6,8-11,17,24-25H,7,12-13H2,1-2H3/t17-,24+,25-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H23NO10
Molecular Weight	533.48
AlogP	4.55
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	135.34
Molecular species	None
Aromatic Rings	3.0
Heavy Atoms	39.0

Assay Description	Organism	Bioactivity
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 measured after 36 days by leaf-dipping method	Mythimna separata	40.7 %
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 measured after 24 days by leaf-dipping method	Mythimna separata	17.8 %
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 measured after 12 days by leaf-dipping method	Mythimna separata	7.1 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2230029
PubChem	44247787

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).