OCTYL 3,4-DIHYDROXYBENZOATE

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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 BPRDKTKLZBOBGP-UHFFFAOYSA-N
Smiles CCCCCCCCOC(=O)c1ccc(O)c(O)c1
InChI
InChI=1S/C15H22O4/c1-2-3-4-5-6-7-10-19-15(18)12-8-9-13(16)14(17)11-12/h8-9,11,16-17H,2-7,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H22O4
Molecular Weight 266.33
AlogP 4.35
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 66.76
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 19.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- 129000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL117448
PubChem 10061460
SureChEMBL SCHEMBL2937491
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