MUNRONOID N


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	ARVSMUSRXNCDPF-WIARBTHKSA-N
Smiles	CO[C@H]1C[C@@H]2[C@@]3(C)[C@H](C[C@@H](OC(=O)C)[C@@]4(C)CO[C@@H]([C@@H](O)[C@@]2(C)C5=C[C@@H](O)[C@@H](c6cocc6)[C@]15C)[C@H]34)OC(=O)\C(=C\C)\C
InChI	InChI=1S/C34H46O9/c1-9-17(2)30(38)43-25-14-23(42-18(3)35)31(4)16-41-27-28(31)34(25,7)22-13-24(39-8)33(6)21(32(22,5)29(27)37)12-20(36)26(33)19-10-11-40-15-19/h9-12,15,20,22-29,36-37H,13-14,16H2,1-8H3/b17-9+/t20-,22+,23-,24+,25+,26-,27-,28+,29-,31-,32+,33+,34+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C34H46O9
Molecular Weight	598.72
AlogP	2.55
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	124.66
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	43.0

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	24.5 %
Inhibition of Tobacco mosaic virus (TMV) infection in Nicotiana tabacum cv. K326 at 30 ug/ml by DAS-ELISA method	Tobacco mosaic virus	30.2 %
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	52.0 %
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	44.6 %
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	37.9 %
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	26.4 %
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	16.5 %
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	8.3 %
Inhibition of Tobacco mosaic virus (TMV) infection in Nicotiana glutinosa after 3 to 4 days by half-leaf method	Tobacco mosaic virus	27.9 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2229168
PubChem	76325973

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).