Embelin   Click here for help

GtoPdb Ligand ID: 11209

PDB Ligand
Comment: Orthosteric agonist of GPR84.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 74.6
Molecular weight 294.18
XLogP 6.23
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O
Isomeric SMILES CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O
InChI InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
InChI Key IRSFLDGTOHBADP-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
Database Links Click here for help
CAS Registry No. 550-24-3
GtoPdb PubChem SID 434122269
PubChem CID 3218
RCSB PDB Ligand EMJ
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