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 PVAWYYQURDVMDB-VZUCSPMQSA-N
Smiles COc1ccc(cc1)N2COc3ccc(cc3C2)C(=O)\C=C\c4cc(OC)c(OC)c(OC)c4
InChI
InChI=1S/C27H27NO6/c1-30-22-9-7-21(8-10-22)28-16-20-15-19(6-12-24(20)34-17-28)23(29)11-5-18-13-25(31-2)27(33-4)26(14-18)32-3/h5-15H,16-17H2,1-4H3/b11-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H27NO6
Molecular Weight 461.51
AlogP 5.17
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 8.0
Polar Surface Area 66.46
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 62.18

Cross References

Resources Reference
ChEMBL CHEMBL2261024
PubChem 76326523