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 PQIKJWDFIRIXSH-JOBJLJCHSA-N
Smiles CCOc1ccc(\C=C\C(=O)C(C)(C)C(=O)\C=C\c2ccc(OCC)c(OC)c2)cc1OC
InChI
InChI=1S/C27H32O6/c1-7-32-21-13-9-19(17-23(21)30-5)11-15-25(28)27(3,4)26(29)16-12-20-10-14-22(33-8-2)24(18-20)31-6/h9-18H,7-8H2,1-6H3/b15-11+,16-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H32O6
Molecular Weight 452.54
AlogP 5.58
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 12.0
Polar Surface Area 71.06
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 33.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as cell viability at 20 ug/ml by trypan blue assay Homo sapiens 94.0 %
Cytotoxicity against Chlorocebus aethiops (African green monkey) Vero cells assessed as cell viability at 20 ug/ml by trypan blue assay Chlorocebus aethiops 88.0 %
Cytotoxicity against Homo sapiens (human) WI38 cells assessed as cell viability at 20 ug/ml by trypan blue assay Homo sapiens 82.0 %
Cytotoxicity against Homo sapiens (human) HepG2 cells assessed as cell viability at 20 ug/ml by trypan blue assay Homo sapiens 78.0 %
Antioxidant activity assessed as inhibition of ABTS radical production at 1 mg/ml None 26.35 %

Cross References

Resources Reference
ChEMBL CHEMBL2281872
PubChem 76316174