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 LAWAARLALKUFQQ-WMZHIEFXSA-N
Smiles COc1ccc2c3[C@H](O)[C@@H]4CCCN4Cc3c5cc(OC)c(OC)cc5c2c1
InChI
InChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)18-12-24-8-4-5-19(24)23(25)22(14)18/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H25NO4
Molecular Weight 379.45
AlogP 3.4
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 51.16
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0
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 24.5 %
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 41.3 %
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 17.2 %
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 40.0 %
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 0.0 %
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 32.4 %
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 29.6 %
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 45.2 %

Cross References

Resources Reference
ChEMBL CHEMBL1644988
PubChem 46182877
SureChEMBL SCHEMBL2239883