SMILES:
CC(C)CCOC(=O)C
Aroma Description:
banana, fruity, solvent, sweet1
| Receptor | log10 EC50 | Adj. Top | Antagonist? | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR2W1 | -4.21 6, -3.336 7 | - | fatty, sweet, herbal, cucumber, orange, tart, mimosa, spicy, coumarinic, passionfruit | |
| OR1G1 | - | 4.1624 2, 5 4, 4.0506 5 | waxy, tart, orange, sweet, aldehydic, fresh, citrus, clean, medicinal, anise | |
| OR2AG1 | - | 8.617 3 | green_pea, galbanum, banana, honey, heliotrope, bell_pepper | |
| OR52D1 | - | 4.7716 2 | anise, cheesy, orange, sweet, dairy, sour, rancid, waxy, tart, sharp | |
| OR1A1 | - | 0 6 |
SMILES:
CC(C)CCOC(=O)C
Aroma Description:
banana, fruity, solvent, sweet
| Receptor | Dock Score | Affinity | A100 | 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.
A100: A measure of the degree of activation of the receptor. See
Ibrahim et al (2019).
1.) The Good Scents Company
2.) Guenhael Sanz, Claire Schlegel, Jean-Claude Pernollet and Loic Briand Comparison of Odorant Specificity of Two Human Olfactory Receptors from Different Phylogenetic Classes and Evidence for Antagonism Chemical Senses vol. 30 no. 1 (2005) doi:10.1093/chemse/bji002
3.) 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.
4.) V. Matarazzo, O. Clot-Faybesse, B. Marcet, G. Guiraudie-Capraz, B. Atanasova, G. Devauchelle, M. Cerutti, P. Etiévant, C. Ronin, Functional Characterization of Two Human Olfactory Receptors Expressed in the Baculovirus Sf9 Insect Cell System, Chem. Sens. 30 (2005) 195-207.
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6.) 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
7.) Franziska Haag, Antonella Di Pizio, Dietmar Krautwurst, The key food odorant receptive range of broadly tuned receptor OR2W1. Food Chemistry 375 (2022) 131680