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 SSEUDFYBEOIWGF-CQSZACIVSA-N
Smiles COc1cc2c3C[C@H]4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC
InChI
InChI=1S/C24H27NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h9-12,14H,5-8,13H2,1-4H3/t14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H27NO4
Molecular Weight 393.48
AlogP 4.22
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 40.16
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Antiviral activity against Tobacco mosaic virus (TMV) inoculated on whole Nicotiana tabacum leaves followed by smearing with 100 ug/mL compound solution on left side of leaves assessed as viral infection curative effect measured 3 to 4 days post viral infection Tobacco mosaic virus 55.2 %
Antiviral activity against Tobacco mosaic virus (TMV) pre-treated with 100 ug/mL compound for 30 min followed by inoculation on left side of Nicotiana tabacum leaves assessed as virus inactivation effect measured 3 to 4 days post viral infection Tobacco mosaic virus 62.2 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated on fresh tobacco leaves followed by dipping into compound solution for 20 min and measured 72 hr post compound treatment by half-leaf method Tobacco mosaic virus 66.36 ug.mL-1
Antiviral activity against Tobacco mosaic virus (TMV) inoculated on fresh tobacco leaves followed by dipping into compound solution at 5 ug/mL for 20 min and measured 72 hr post compound treatment by half-leaf method Tobacco mosaic virus 0.0 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated on fresh tobacco leaves followed by dipping into compound solution at 25 ug/mL for 20 min and measured 72 hr post compound treatment by half-leaf method Tobacco mosaic virus 5.3 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated on fresh tobacco leaves followed by dipping into compound solution at 50 ug/mL for 20 min and measured 72 hr post compound treatment by half-leaf method Tobacco mosaic virus 55.2 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated on fresh tobacco leaves followed by dipping into compound solution at 100 ug/mL for 20 min and measured 72 hr post compound treatment by half-leaf method Tobacco mosaic virus 62.1 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated on 100 ug/mL compound smeared Nicotiana tabacum leaves assessed as protective effect against viral infection measured 3 to 4 days post viral infection Tobacco mosaic virus 47.7 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated on whole Nicotiana tabacum leaves followed by smearing with 100 ug/mL compound solution on left side of leaves assessed as viral infection curative effect measured 3 to 4 days post viral infection Tobacco mosaic virus 57.7 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated on whole Nicotiana tabacum leaves followed by smearing with 500 ug/mL compound solution on left side of leaves assessed as viral infection curative effect measured 3 to 4 days post viral infection Tobacco mosaic virus 65.9 %
Antiviral activity against Tobacco mosaic virus (TMV) pre-treated with 100 ug/mL compound for 30 min followed by inoculation on left side of Nicotiana tabacum leaves assessed as virus inactivation effect measured 3 to 4 days post viral infection Tobacco mosaic virus 56.4 %
Antiviral activity against Tobacco mosaic virus (TMV) pre-treated with 500 ug/mL compound for 30 min followed by inoculation on left side of Nicotiana tabacum leaves assessed as virus inactivation effect measured 3 to 4 days post viral infection Tobacco mosaic virus 62.6 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated on 100 ug/mL compound smeared Nicotiana tabacum leaves assessed as protective effect against viral infection measured 3 to 4 days post viral infection Tobacco mosaic virus 37.9 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated on 500 ug/mL compound smeared Nicotiana tabacum leaves assessed as protective effect against viral infection measured 3 to 4 days post viral infection Tobacco mosaic virus 53.3 %
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 22.5 %
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 47.6 %
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 26.4 %
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 44.2 %
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 15.1 %
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 39.0 %
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 21.1 %
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 49.7 %

Cross References

Resources Reference
ChEMBL CHEMBL258137
PubChem 10883727
SureChEMBL SCHEMBL8977400