Synonyms
UNII 07X3IB4R4Z
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 IZQSVPBOUDKVDZ-UHFFFAOYSA-N
Smiles COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
InChI
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12O7
Molecular Weight 316.26
AlogP 1.86
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 116.45
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 3 mg/mL Cydia pomonella 32.1 %
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 0.01 mg/mL Cydia pomonella 21.7 %
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 0.1 mg/mL Cydia pomonella 10.3 %
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 1 mg/mL Cydia pomonella None
Inhibition of NADPH oxidase in Homo sapiens (human) HUVEC cells Homo sapiens 2800.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL379064
FDA SRS 07X3IB4R4Z
PubChem 5281654
SureChEMBL SCHEMBL19235