canthoxal
SMILES:
CC(CC1=CC=C(C=C1)OC)C=O
Aroma Description:
anise, anisic, basil, fennel, green, raspberry, sweet, anise, anisic, basil, fennel, green, raspberry, sweet1
| Receptor | log10 EC50 | Adj. Top | Antagonist? | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR3A1 | -5.01 2, -5.01 3, -5.01 4 | - | cork_taint |
canthoxal
SMILES:
CC(CC1=CC=C(C=C1)OC)C=O
Aroma Description:
anise, anisic, basil, fennel, green, raspberry, sweet, anise, anisic, basil, fennel, green, raspberry, sweet
| Receptor | Agonist? | Dock Score | Pose1 | LSRB - LSP | Correlated Perceptual Qualities |
|---|
Dock Score: This is a measure of whether the algorithm thinks the odorant is an agonist of the receptor.
Affinity: The binding affinity, in kJ/mol, of the ligand docked in the active or inactive model, whichever is greater.
LSP: Ligand Surface Polarity, i.e. how much of the ligand's surface is hydrophilic.
LSRB: Ligand Surface Receptor Binding, i.e. how much of the ligand's surface interacts with receptor atoms.
1.) The Good Scents Company
2.) Jacquier V, Pick H, Vogel H. Characterization of an extended receptive ligand repertoire of the human olfactory receptor OR17-40 comprising structurally related compounds. J Neurochem. 2006 Apr;97(2):537-44. doi: 10.1111/j.1471-4159.2006.03771.x. Epub 2006 Mar 15. PMID: 16539658.
3.) Silva Teixeira CS, Silva Ferreira AC, Cerqueira NM. Studying Haloanisoles Interaction with Olfactory Receptors. ACS Chem Neurosci. 2016 Jul 20;7(7):870-85. doi: 10.1021/acschemneuro.5b00335. Epub 2016 May 9. PMID: 27092849.
4.) Dunkel, A.; Steinhaus, M.; Kotthoff, M.; Nowak, B.; Krautwurst, D.; Schieberle, P.; Hofmann, T. Nature’s chemical signatures in human olfaction: A foodborne perspective for future biotechnology. Angew. Chem. Int. Ed. Engl. 2014, 53, 7124–7143.