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 BFZAOGGSKQRCNS-CYBMUJFWSA-N
Smiles COc1cc2c3C[C@H]4CCCN4Cc3c5ccc(O)cc5c2cc1OC
InChI
InChI=1S/C22H23NO3/c1-25-21-10-18-16-8-13-4-3-7-23(13)12-20(16)15-6-5-14(24)9-17(15)19(18)11-22(21)26-2/h5-6,9-11,13,24H,3-4,7-8,12H2,1-2H3/t13-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23NO3
Molecular Weight 349.42
AlogP 4.01
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 41.93
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Antiviral activity against Tobacco mosaic virus (TMV) assessed as inhibition of viral growth at 1 ug/mL Tobacco mosaic virus 70.0 %
Antiviral activity against Tobacco mosaic virus (TMV) assessed as inhibition effect at 1 ug/mL Tobacco mosaic virus 70.0 %
Antiviral activity against Tobacco mosaic virus (TMV) assessed as inhibition at 1 ug/mL Tobacco mosaic virus 70.0 %
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 42.0 %
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 72.4 %
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 33.5 %
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 65.3 %
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 60.4 %
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 35.4 %
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 40.0 %
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 70.5 %

Cross References

Resources Reference
ChEMBL CHEMBL484042