MUNRONOID K


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	TYLAQGXMVZCGEG-DCJBVYISSA-N
Smiles	CCC(C)C(O)C(=O)O[C@H]1C[C@@H]2[C@@]3(C)[C@H](CC(=O)OC(C)(C)[C@@H]3C[C@@H](OC(=O)C)[C@@]2(C)C4=CC[C@@H](c5cocc5)[C@]14C)OC(=O)C
InChI	InChI=1S/C36H50O10/c1-10-19(2)31(40)32(41)45-27-16-26-35(8,24-12-11-23(34(24,27)7)22-13-14-42-18-22)28(43-20(3)37)15-25-33(5,6)46-30(39)17-29(36(25,26)9)44-21(4)38/h12-14,18-19,23,25-29,31,40H,10-11,15-17H2,1-9H3/t19?,23-,25-,26-,27-,28+,29-,31?,34-,35-,36-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C36H50O10
Molecular Weight	642.78
AlogP	4.35
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	138.57
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	46.0

Assay Description	Organism	Bioactivity
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	55.6 %
Inhibition of Tobacco mosaic virus (TMV) infection in Nicotiana tabacum cv. K326 at 30 ug/ml by DAS-ELISA method	Tobacco mosaic virus	67.2 %
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	51.9 %
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	45.7 %
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	38.7 %
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	28.6 %
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	18.7 %
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	6.5 %
Inhibition of Tobacco mosaic virus (TMV) infection in Nicotiana glutinosa after 3 to 4 days by half-leaf method	Tobacco mosaic virus	28.3 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2229165
PubChem	76333215

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).