ethyl hexanoate
SMILES:
CCCCCC(=O)OCC
Aroma Description:
banana, fruity, green, pineapple, sweet, waxy1
| Receptor | log10 EC50 | Adj. Top | Antagonist? | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR1A1 | -4.45 3 | - | herbal, caraway, passionfruit, spearmint, weedy, orange, hay, fresh, waxy, citrus | |
| OR2W1 | -3.511 4 | - | fatty, sweet, herbal, cucumber, orange, tart, mimosa, spicy, coumarinic, passionfruit | |
| OR52D1 | - | 4.0609 2 | anise, cheesy, orange, sweet, dairy, sour, rancid, waxy, tart, sharp | |
| OR1G1 | - | 0.2538 2 | waxy, tart, orange, sweet, aldehydic, fresh, citrus, clean, medicinal, anise |
ethyl hexanoate
SMILES:
CCCCCC(=O)OCC
Aroma Description:
banana, fruity, green, pineapple, sweet, waxy
| 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.) 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.) 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
4.) Franziska Haag, Antonella Di Pizio, Dietmar Krautwurst, The key food odorant receptive range of broadly tuned receptor OR2W1. Food Chemistry 375 (2022) 131680