Molecule Category Free-form
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 IYQIIZBZKZBQAW-UHFFFAOYSA-N
Smiles COc1cc(ccc1O)C2=C(C#N)C(=O)NC(=C2)c3cc(C(C)C)c(O)cc3C
InChI
InChI=1S/C23H22N2O4/c1-12(2)15-9-16(13(3)7-21(15)27)19-10-17(18(11-24)23(28)25-19)14-5-6-20(26)22(8-14)29-4/h5-10,12,26-27H,1-4H3,(H,25,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22N2O4
Molecular Weight 390.43
AlogP 3.92
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 102.58
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Antimicrobial activity against Talaromyces marneffei at 100 ppm after 48 hr by agar well diffusion method Talaromyces marneffei 11.0 mm
Antimicrobial activity against Aspergillus niger at 100 ppm after 48 hr by agar well diffusion method Aspergillus niger 11.0 mm
Antimicrobial activity against Staphylococcus aureus at 100 ppm after 48 hr by agar well diffusion method Staphylococcus aureus 15.0 mm
Antioxidant activity assessed as inhibition of NBT reduction at 100 ug/ml None 44.0 %
Antimicrobial activity against Escherichia coli at 100 ppm after 48 hr by agar well diffusion method Escherichia coli 14.0 mm
Antioxidant activity assessed as inhibition of NBT reduction at 80 ug/ml None 42.0 %
Antioxidant activity assessed as inhibition of NBT reduction at 40 ug/ml None 32.0 %
Antioxidant activity assessed as inhibition of NBT reduction at 60 ug/ml None 37.5 %
Antioxidant activity assessed as inhibition of NBT reduction at 20 ug/ml None 26.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2261062
PubChem 76326528