SMILES:
CC(=O)OCCC1=CC=CC=C1
Aroma Description:
floral, fruity, honey, rose, sweet, tropical1
| Receptor | log10 EC50 | Adj. Top | Antagonist? | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR2W1 | -5.1 3, -5.82 6, -3.364 7 | 1.9444 6 | fatty, sweet, herbal, cucumber, orange, tart, mimosa, spicy, coumarinic, passionfruit | |
| OR10A6 | -5.46 6 | 10 6 | floral, honey, rhubarb, neroli, cyclamen, cinnamyl, hyacinth, rose, dirty, balsamic | |
| OR1A1 | -4.56 3 | - | herbal, caraway, passionfruit, spearmint, weedy, orange, hay, fresh, waxy, citrus | |
| OR2AG1 | - | 7.9787 2 | green_pea, galbanum, banana, honey, heliotrope, bell_pepper | |
| OR1D2 | -3.91 4 | - | rose, peach, bois_de_rose, citrus, floral, fresh, lactonic, waxy, lime, blueberry | |
| OR5A1 | - | 0 5 | ||
| OR5A2 | - | 0 5 | ||
| OR5AN1 | - | 0 5 |
SMILES:
CC(=O)OCCC1=CC=CC=C1
Aroma Description:
floral, fruity, honey, rose, sweet, tropical
| 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.) 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.) Christiane Geithe, Franziska Noe, Johanna Kreissl, Dietmar Krautwurst, The Broadly Tuned Odorant Receptor OR1A1 is Highly Selective for 3-Methyl-2,4-nonanedione, a Key Food Odorant in Aged Wines, Tea, and Other Foods, Chemical Senses, Volume 42, Issue 3, 1 March 2017, Pages 181–193, https://doi.org/10.1093/chemse/bjw117
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7.) Franziska Haag, Antonella Di Pizio, Dietmar Krautwurst, The key food odorant receptive range of broadly tuned receptor OR2W1. Food Chemistry 375 (2022) 131680