ITOL B


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	CEZWUQREWPYQQM-AZFHWHEVSA-N
Smiles	CC(CO)[C@@]1(O)[C@H](O)[C@H]2[C@@]3(C)C[C@]4(O)O[C@H]([C@@H]5[C@H](C)CC[C@]35O)[C@@]2(O)[C@]14C
InChI	InChI=1S/C20H32O7/c1-9-5-6-17(23)11(9)14-20(26)12-13(22)19(25,10(2)7-21)16(20,4)18(24,27-14)8-15(12,17)3/h9-14,21-26H,5-8H2,1-4H3/t9-,10?,11+,12+,13-,14-,15-,16+,17-,18+,19-,20-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H32O7
Molecular Weight	384.46
AlogP	-1.5
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	130.61
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Inhibition of COX2 (unknown origin)-mediated PGE2 production at 10 uM	Homo sapiens	16.7 %
Insecticidal activity against Heliothis armigera larvae reared on artificial diet assessed as growth inhibition after 72 hr	Helicoverpa armigera	None
Insecticidal activity against Spodoptera exigua larvae reared on artificial diet assessed as mortality rate after 72 hr	Spodoptera exigua	52.76 ug.mL-1	Insecticidal activity against Spodoptera exigua larvae reared on artificial diet assessed as mortality rate after 72 hr	Spodoptera exigua	131.7 ug ml-1
Insecticidal activity against Spodoptera exigua larvae reared on artificial diet assessed as mortality rate at 95.65 ppm after 72 hr	Spodoptera exigua	77.0 %
Insecticidal activity against Spodoptera exigua larvae reared on artificial diet assessed as mortality rate at 72.68 ppm after 72 hr	Spodoptera exigua	69.0 %
Insecticidal activity against Spodoptera exigua larvae reared on artificial diet assessed as mortality rate at 55.64 ppm after 72 hr	Spodoptera exigua	59.0 %
Insecticidal activity against Spodoptera exigua larvae reared on artificial diet assessed as mortality rate at 42.08 ppm after 72 hr	Spodoptera exigua	31.0 %
Insecticidal activity against Spodoptera exigua larvae reared on artificial diet assessed as mortality rate at 31.56 ppm after 72 hr	Spodoptera exigua	26.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2269145

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).