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 QJQRVOITZZPHFB-DEDYPNTBSA-N
Smiles COc1cc(\C=C\2/CCCC3C(N(N=C23)C(=O)C)c4ccc(OC(=O)C)c(OC)c4)ccc1OC(=O)C
InChI
InChI=1S/C28H30N2O7/c1-16(31)30-28(21-10-12-24(37-18(3)33)26(15-21)35-5)22-8-6-7-20(27(22)29-30)13-19-9-11-23(36-17(2)32)25(14-19)34-4/h9-15,22,28H,6-8H2,1-5H3/b20-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H30N2O7
Molecular Weight 506.55
AlogP 3.71
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 103.73
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 37.0
Assay Description Organism Bioactivity Reference
Antioxidant activity assessed as DPPH scavenging activity after 30 min by spectrophotometry None None
Anti-inflammatory activity in Mus musculus (mouse) RAW264.7 cells assessed as inhibition of IFN-gamma/LPS-induced nitric oxide production after 17 to 20 hr by Griess assay Mus musculus 50000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2235203
PubChem 76308017