Structure

InChI Key YCHYFHOSGQABSW-RTBURBONSA-N
Smiles CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21
InChI
InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H36O4
Molecular Weight 400.56
AlogP 6.32
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 66.76
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Binding affinity to human CB1 receptor Homo sapiens 32.3 nM
Binding affinity to human CB2 receptor Homo sapiens 170.5 nM
Agonist activity at CB1 receptor (unknown origin) assessed as cAMP production Homo sapiens 927.0 nM
Binding affinity to CB1 receptor (unknown origin) Homo sapiens 5.7 nM
Inhibition of MMP-3 release in TNF alpha-induced HFLS cells at 10 uM Homo sapiens 88.0 %

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL456341
DrugBank DB12193
FDA SRS OGN7X90BT8
Guide to Pharmacology 9772
PDB AJA
PubChem 3083542
SureChEMBL SCHEMBL26441
ZINC ZINC000001905712