Synonyms
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 ...

Structure

InChI Key NCVWJDISIZHFQS-AWEZNQCLSA-N
Smiles COc1ccc2c3CN4CCC[C@H]4Cc3c5cc(OC)c(OC)cc5c2c1
InChI
InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H25NO3
Molecular Weight 363.45
AlogP 4.24
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 30.93
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0
Assay Description Organism Bioactivity Reference
In vivo antiviral activity against Tobacco mosaic virus (TMV) inoculated right side of Nicotiana tabacum L. leaves assessed as protection effect at 100 ug/mL preincubated 12 hr before viral challenge measured after 3 to 4 days Tobacco mosaic virus 28.4 %
In vivo antiviral activity against Tobacco mosaic virus (TMV) inoculated right side of Nicotiana tabacum L. leaves assessed as protection effect at 500 ug/mL preincubated 12 hr before viral challenge measured after 3 to 4 days Tobacco mosaic virus 56.4 %
In vivo antiviral activity against Tobacco mosaic virus (TMV) pre-inoculated Nicotiana tabacum L. leaves assessed as curative effect at 100 ug/mL measured after 3 to 4 days Tobacco mosaic virus 26.7 %
In vivo antiviral activity against Tobacco mosaic virus (TMV) pre-inoculated Nicotiana tabacum L. leaves assessed as curative effect at 500 ug/mL measured after 3 to 4 days Tobacco mosaic virus 55.5 %
In vivo antiviral activity against Tobacco mosaic virus (TMV) inoculated left side of Nicotiana tabacum L. leaves assessed as inactivation effect at 100 ug/mL co-incubated with virus measured after 3 to 4 days Tobacco mosaic virus 37.2 %
In vivo antiviral activity against Tobacco mosaic virus (TMV) inoculated left side of Nicotiana tabacum L. leaves assessed as inactivation effect at 500 ug/mL co-incubated with virus measured after 3 to 4 days Tobacco mosaic virus 51.1 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated in 5-6 growth stage leaf assessed as inhibition effect at 100 ug/mL at 25 degC after 72 hr by half-leaf method Tobacco mosaic virus 30.5 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated in 5-6 growth stage leaf assessed as inhibition effect at 500 ug/mL at 25 degC after 72 hr by half-leaf method Tobacco mosaic virus 60.2 %
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 28.4 %
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 56.4 %
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 26.7 %
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 55.5 %
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 51.1 %
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 37.2 %
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 30.5 %
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 60.2 %

Cross References

Resources Reference
ChEMBL CHEMBL483423
PubChem 12019847