NYMANIA

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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	MSSOWMKHNCZKHQ-MHGYNXLTSA-N
Smiles	COC(=O)C[C@H]1C(C)(C)OC(=O)C=C[C@]1(C)[C@H]2[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]3(C)[C@H](C[C@H]4O[C@@]34C2=C)c5cocc5
InChI	InChI=1S/C31H38O10/c1-16-25(29(6)11-9-23(34)41-28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-22-31(16,30)40-22/h9-12,15,20-22,25-27H,1,13-14H2,2-8H3/t20-,21+,22-,25-,26-,27+,29+,30-,31-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C31H38O10
Molecular Weight	570.63
AlogP	2.48
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	9.0
Polar Surface Area	130.87
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	41.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of Tobacco mosaic virus (TMV) infection in Nicotiana glutinosa at 200 ug/ml after 3 to 4 days by half-leaf method	Tobacco mosaic virus	39.2 %
Inhibition of Tobacco mosaic virus (TMV) infection in Nicotiana tabacum cv. K326 at 30 ug/ml by DAS-ELISA method	Tobacco mosaic virus	55.4 %
Inhibition of Tobacco mosaic virus (TMV) infection in Nicotiana glutinosa assessed as infection inhibition rate at 30 ug/ml after 3 to 4 days by half-leaf method	Tobacco mosaic virus	58.0 %
Inhibition of Tobacco mosaic virus (TMV) infection in Nicotiana glutinosa assessed as infection inhibition rate at 25 ug/ml after 3 to 4 days by half-leaf method	Tobacco mosaic virus	49.8 %
Inhibition of Tobacco mosaic virus (TMV) infection in Nicotiana glutinosa assessed as infection inhibition rate at 20 ug/ml after 3 to 4 days by half-leaf method	Tobacco mosaic virus	40.2 %
Inhibition of Tobacco mosaic virus (TMV) infection in Nicotiana glutinosa assessed as infection inhibition rate at 15 ug/ml after 3 to 4 days by half-leaf method	Tobacco mosaic virus	29.8 %
Inhibition of Tobacco mosaic virus (TMV) infection in Nicotiana glutinosa assessed as infection inhibition rate at 10 ug/ml after 3 to 4 days by half-leaf method	Tobacco mosaic virus	19.6 %
Inhibition of Tobacco mosaic virus (TMV) infection in Nicotiana glutinosa assessed as infection inhibition rate at 5 ug/ml after 3 to 4 days by half-leaf method	Tobacco mosaic virus	8.9 %
Inhibition of Tobacco mosaic virus (TMV) infection in Nicotiana glutinosa after 3 to 4 days by half-leaf method	Tobacco mosaic virus	22.3 ug.mL-1
Antifeedant activity against Olepa ricini fed on compound pre-treated castor leaves assessed as insect mortality at 1 ug/cm2 by dual choice leaf disk method (Rvb = 4%)	Olepa ricini	16.0 %
Antifeedant activity against Olepa ricini fed on compound pre-treated castor leaves assessed as pupal weight at 1 ug/cm2 by dual choice leaf disk method (Rvb = 476 +/- 10.6 mg)	Olepa ricini	428.0 mg
Antifeedant activity against Olepa ricini fed on compound pre-treated castor leaves assessed as duration of development of pupa at 1 ug/cm2 by dual choice leaf disk method (Rvb = 7.5 +/- 0.3 days)	Olepa ricini	7.4 day
Antifeedant activity against Olepa ricini fed on compound pre-treated castor leaves assessed as duration of development of fifth-instar larvae at 1 ug/cm2 by dual choice leaf disk method (Rvb = 4.5 +/- 0.4 days)	Olepa ricini	5.3 day
Antifeedant activity against Olepa ricini fed on compound pre-treated castor leaves assessed as duration of development of fourth-instar larvae at 1 ug/cm2 by dual choice leaf disk method (Rvb = 7.5 +/- 0.2 days)	Olepa ricini	8.8 day
Antifeedant activity against Olepa ricini fed on compound pre-treated castor leaves assessed as duration of development of third-instar larvae at 1 ug/cm2 by dual choice leaf disk method (Rvb = 4.5 +/- 0.7 days)	Olepa ricini	6.8 day
Antifeedant activity against Olepa ricini fed on compound pre-treated castor leaves assessed as percent feeding index at 50 ug/cm2 by dual choice leaf disk method	Olepa ricini	19.5 %
Antifeedant activity against Olepa ricini fed on compound pre-treated castor leaves assessed as percent feeding index at 10 ug/cm2 by dual choice leaf disk method	Olepa ricini	23.4 %
Antifeedant activity against Olepa ricini fed on compound pre-treated castor leaves assessed as percent feeding index at 5 ug/cm2 by dual choice leaf disk method	Olepa ricini	30.0 %
Antifeedant activity against Olepa ricini fed on compound pre-treated castor leaves assessed as percent feeding index at 1 ug/cm2 by dual choice leaf disk method	Olepa ricini	33.5 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2229164
PubChem	76315063

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).