SMILES:
CC(=CCOC(=O)C)C
Aroma Description:
sweet, fresh, banana, fruity, jasmine, ripe, heliotrope, balsamic1
| Receptor | log10 EC50 | Adj. Top | Antagonist? | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR2W1 | -4.07 3 | 8.5 3 | fatty, sweet, herbal, cucumber, orange, tart, mimosa, spicy, coumarinic, passionfruit | |
| OR2AG1 | - | 7.5532 2 | green_pea, galbanum, banana, honey, heliotrope, bell_pepper | |
| OR10J5 | - | 0 3 | ||
| OR1A1 | - | 0 3 | ||
| OR2C1 | - | 0 3 | ||
| OR2J2 | - | 0 3 | ||
| OR51E1 | - | 0 3 | ||
| OR51L1 | - | 0 3 | ||
| OR5P3 | - | 0 3 |
SMILES:
CC(=CCOC(=O)C)C
Aroma Description:
sweet, fresh, banana, fruity, jasmine, ripe, heliotrope, balsamic
| Receptor | Dock Score | Affinity | A100 | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR51E1 | 0 | 0 | (unknown) |
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.
A100: A measure of the degree of activation of the receptor. See
Ibrahim et al (2019).
1.) The Good Scents Company
2.) Gelis L, Wolf S, Hatt H, Neuhaus EM, Gerwert K. Prediction of a ligand-binding niche within a human olfactory receptor by combining site-directed mutagenesis with dynamic homology modeling. Angew Chem Int Ed Engl. 2012 Jan 27;51(5):1274-8. doi: 10.1002/anie.201103980. Epub 2011 Dec 5. PMID: 22144177.
3.) Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016. PMID: 19261596; PMCID: PMC2774247.