(R)-6-ETHOXY-2,3-DIMETHOXYPHENANTHRO[9,10-B]-INDOLIZIDINE


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	KOPYHSCOVDZYAS-OAHLLOKOSA-N
Smiles	CCOc1ccc2c3CN4CCC[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1
InChI	InChI=1S/C24H27NO3/c1-4-28-16-7-8-17-19(11-16)21-13-24(27-3)23(26-2)12-20(21)18-10-15-6-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H27NO3
Molecular Weight	377.48
AlogP	4.58
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	30.93
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity
Antiviral activity against Tobacco mosaic virus (TMV) in tobacco plant leaf assessed as curative effect at 100 ug/ml after 3 to 4 days	Tobacco mosaic virus	27.2 %
Antiviral activity against Tobacco mosaic virus (TMV) in tobacco plant leaf assessed as curative effect at 500 ug/ml after 3 to 4 days	Tobacco mosaic virus	49.7 %
Antiviral activity against Tobacco mosaic virus (TMV) in tobacco plant leaf assessed as inactivation effect at 100 ug/ml after 3 to 4 days	Tobacco mosaic virus	28.5 %
Antiviral activity against Tobacco mosaic virus (TMV) in tobacco plant leaf assessed as inactivation effect at 500 ug/ml after 3 to 4 days	Tobacco mosaic virus	43.7 %
Antiviral activity against Tobacco mosaic virus (TMV) in tobacco plant leaf assessed as protection effect at 500 ug/ml after 3 to 4 days	Tobacco mosaic virus	40.2 %
Antiviral activity against Tobacco mosaic virus (TMV) in tobacco plant leaf assessed as protection effect at 100 ug/ml after 3 to 4 days	Tobacco mosaic virus	10.4 %
Antiviral activity against Tobacco mosaic virus (TMV) in tobacco leaf juice at 100 ug/ml after 72 hr by half-leaf method	Tobacco mosaic virus	32.5 %
Antiviral activity against Tobacco mosaic virus (TMV) in tobacco leaf juice at 500 ug/ml after 72 hr by half-leaf method	Tobacco mosaic virus	50.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2289197
PubChem	71545756

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).