SMILES:
CCCCCCCC(=O)C
Aroma Description:
fresh, sweet, green, weedy, earthy, herbal, fruity, waxy, soapy, cheesy, coconut, dairy, dirty, buttery1
| Receptor | log10 EC50 | Adj. Top | Antagonist? | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR2W1 | -4.7 3, -4.56 4, -3.444 5 | 8.5 3 | fatty, sweet, herbal, cucumber, orange, tart, mimosa, spicy, coumarinic, passionfruit | |
| OR1A1 | -3.58 3, -4.33 4 | 8 3 | herbal, caraway, passionfruit, spearmint, weedy, orange, hay, fresh, waxy, citrus | |
| OR1G1 | - | 6.2944 2 | waxy, tart, orange, sweet, aldehydic, fresh, citrus, clean, medicinal, anise | |
| OR52D1 | - | 1.6244 2 | anise, cheesy, orange, sweet, dairy, sour, rancid, waxy, tart, sharp | |
| OR10J5 | - | 0 3 | ||
| OR2C1 | - | 0 3 | ||
| OR2J2 | - | 0 3 | ||
| OR51E1 | - | 0 3 | ||
| OR51L1 | - | 0 3 | ||
| OR5P3 | - | 0 3 |
SMILES:
CCCCCCCC(=O)C
Aroma Description:
fresh, sweet, green, weedy, earthy, herbal, fruity, waxy, soapy, cheesy, coconut, dairy, dirty, buttery
| Receptor | Agonist? | Dock Score | Pose1 | LSRB - LSP | Correlated Perceptual Qualities |
|---|---|---|---|---|---|
| OR51E1 | 0 | 0 |
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.) 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.
4.) 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
5.) Franziska Haag, Antonella Di Pizio, Dietmar Krautwurst, The key food odorant receptive range of broadly tuned receptor OR2W1. Food Chemistry 375 (2022) 131680