AM11542   Click here for help

GtoPdb Ligand ID: 9612

PDB Ligand
Compound class: Synthetic organic
Comment: Potent CB1 receptor agonist.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 0
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 29.46
Molecular weight 448.2
XLogP 8.47
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES BrCCCCCCC(c1cc(O)c2c(c1)OC(C1C2CC(=CC1)C)(C)C)(C)C
Isomeric SMILES BrCCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C)(C)C)(C)C
InChI InChI=1S/C25H37BrO2/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)28-25(20,4)5)24(2,3)12-8-6-7-9-13-26/h10,15-16,19-20,27H,6-9,11-14H2,1-5H3/t19-,20-/m1/s1
InChI Key SZDVFUZKFPGYEK-WOJBJXKFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(6aR,10aR)-3-(8-bromo-2-methyloctan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
Database Links Click here for help
GtoPdb PubChem SID 340590242
PubChem CID 53318931
RCSB PDB Ligand 8D3
Search Google for chemical match using the InChIKey SZDVFUZKFPGYEK-WOJBJXKFSA-N
Search Google for chemicals with the same backbone SZDVFUZKFPGYEK
Search UniChem for chemical match using the InChIKey SZDVFUZKFPGYEK-WOJBJXKFSA-N
Search UniChem for chemicals with the same backbone SZDVFUZKFPGYEK
SynPHARM 84430 (in complex with CB1 receptor)