Synonyms
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 GDHNBPHYVRHYCC-SNAWJCMRSA-N
Smiles COc1ccc(\C=C\c2cc(OC)cc(OC)c2)cc1
InChI
InChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/b5-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18O3
Molecular Weight 270.32
AlogP 3.77
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 27.69
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Phomopsis obscurans assessed as growth inhibition at 30 uM after 144 hr by NCCLS M27-A broth microdilution method Phomopsis obscurans None
Octanol-water partition coefficient, log P of the compound by HPLC analysis None 4.07
Binding affinity to aryl hydrocarbon receptor (unknown origin) Homo sapiens 7691304402.87 nM
Cytotoxicity against Homo sapiens (human) K562 cells assessed as growth inhibition after 48 hr by MTT assay Homo sapiens 6390.0 nM
Cytotoxicity against Homo sapiens (human) HCT28 cells assessed as growth inhibition after 48 hr by MTT assay Homo sapiens 4830.0 nM
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as growth inhibition after 48 hr by MTT assay Homo sapiens 8410.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL296411
PubChem 5388063
SureChEMBL SCHEMBL918739
ZINC ZINC13456778