Structure

InChI Key OYHQOLUKZRVURQ-HZJYTTRNSA-N
Smiles CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H32O2
Molecular Weight 280.45
AlogP 5.88
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 37.3
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Inhibitory activity on germination of Bacillus subtilis PCI219 spores was determined at 2 x 10E-4 M Bacillus subtilis 34.6 %
Antiviral activity against HCV assessed as inhibition of HCV RNA replication in OR6 cells at 50 uM after 120 hrs by luciferase reporter assay Hepatitis C virus 90.0 %
Agonist activity at GPR40 None 540.0 nM
Agonist activity at human GPR40 expressed in CHOK1 cells by fluorescence assay Homo sapiens 540.0 nM Agonist activity at human GPR40 expressed in CHOK1 cells by fluorescence assay Homo sapiens 549.54 nM
Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP4 expressed in Escherichia coli BL21 (DE3) cells at 100 uM after 3 mins Homo sapiens 81.4 %
Displacement of 8-anilino-1-naphthalene-sulfonic acid from human FABP4 F16A mutant expressed in Escherichia coli BL21 (DE3) cells at 500 uM after 3 mins Homo sapiens 36.9 %
Displacement of 8-anilino-1-naphthalene-sulfonic acid from human FABP4 F16A mutant expressed in Escherichia coli BL21 (DE3) cells at 700 uM after 3 mins Homo sapiens 39.0 %
Binding affinity to PPAR-alpha (unknown origin) by fluorescence-based assay Homo sapiens 4.8 nM
Antinociceptive activity in CD-1 mouse assessed as inhibition of acetic acid-induced writhing at 10 mg/kg, sc administered 15 mins before acetic acid challenge measured after 20 mins Mus musculus 29.6 %
Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR Homo sapiens 316.23 nM
Inhibition of FABP4 (unknown origin) at 100 uM Homo sapiens 85.0 %
Inhibition of retinal reductase in Sprague-Dawley rat liver microsomes at 100 uM using all-trans retinaldehyde and NADPH by HPLC analysis relative to control Rattus norvegicus 62.0 %
Inhibition of human AKR1C3 expressed in Escherichia coli BL21(DE3) pLysS cells using 9,10-phenanthrenequinone as substrate Homo sapiens 690.0 nM
Inhibition of human AKR1C3 expressed in Escherichia coli BL21(DE3) pLysS cells using S-tetralol as substrate Homo sapiens 690.0 nM

Related Entries

Cross References

Resources Reference
ChEBI 17351
ChEMBL CHEMBL267476
DrugBank DB14104
DrugCentral 3323
FDA SRS 9KJL21T0QJ
Human Metabolome Database HMDB0000673
Guide to Pharmacology 1052
KEGG C01595
PDB EIC
PubChem 5280450
SureChEMBL SCHEMBL7067
ZINC ZINC000004474613