(-)-ANTOFINE

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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-CQSZACIVSA-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-/m1/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
Antiviral activity against Tobacco mosaic virus (TMV) assessed as inhibition of viral growth at 1 ug/mL Tobacco mosaic virus 63.0 %
Antiviral activity against Tobacco mosaic virus (TMV) assessed as inhibition effect at 1 ug/mL Tobacco mosaic virus 63.0 %
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 20.4 %
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 45.5 %
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 19.4 %
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 46.0 %
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 15.3 %
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 42.7 %
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 27.4 %
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 52.8 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated in whole leaves of Nicotiana tabacum L. assessed as curative effect measured as local lesion number at 50 mg/l after 3 to 4 days Tobacco mosaic virus 29.2 %
Antiviral activity against Tobacco mosaic virus (TMV) inoculated in left side of Nicotiana tabacum L. leaves assessed as inhibition of local lesion number at 50 mg/l measured after 3 to 4 days Tobacco mosaic virus 14.0 %
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 33.4 %
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 62.5 %
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 29.4 %
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 58.0 %
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 55.7 %
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 32.3 %
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 30.4 %
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 65.8 %

Cross References

Resources Reference
ChEMBL CHEMBL228286
PubChem 639288
SureChEMBL SCHEMBL12780400
CONTENTS