Structure

InChI Key OKJHGOPITGTTIM-DEOSSOPVSA-N
Smiles CO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChI
InChI=1S/C25H26O6/c1-28-24(25(26)27)18-19-8-10-20(11-9-19)29-16-5-17-30-21-12-14-23(15-13-21)31-22-6-3-2-4-7-22/h2-4,6-15,24H,5,16-18H2,1H3,(H,26,27)/t24-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H26O6
Molecular Weight 422.48
AlogP 4.97
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 74.22
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 31.0

Bioactivity

Mechanism of Action Action Reference
Peroxisome proliferator-activated receptor alpha agonist AGONIST KEGG PubMed PubMed
Protein: Peroxisome proliferator-activated receptor gamma

Description: Peroxisome proliferator-activated receptor gamma

Organism : Homo sapiens

P37231 ENSG00000132170
Protein: Peroxisome proliferator-activated receptor alpha

Description: Peroxisome proliferator-activated receptor alpha

Organism : Homo sapiens

Q07869 ENSG00000186951
Assay Description Organism Bioactivity Reference
Mean effective concentration against human peroxisome proliferator-activated receptor gamma Homo sapiens 361.0 nM
Mean inhibitory concentration against human peroxisome proliferator-activated receptor gamma Homo sapiens 34.0 nM
Agonist activity at PPARgamma None 33.96 nM
Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay None 400.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL181954
DrugBank DB12662
FDA SRS Y995M7GM0G
PubChem 9888484
SureChEMBL SCHEMBL2827844
ZINC ZINC000003950327