SMILES:
CCCC(S)CCOC(=O)C
Aroma Description:
floral, fruity, pear, tropical, passionfruit, blackberry, raspberry, blackcurrant_bud1
| Receptor | log10 EC50 | Adj. Top | Antagonist? | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR2W1 | -5.14 2, -4.88 3, -4.143 5 | - | fatty, sweet, herbal, cucumber, orange, tart, mimosa, spicy, coumarinic, passionfruit | |
| OR1A1 | -4.42 2, -4.39 3 | - | herbal, caraway, passionfruit, spearmint, weedy, orange, hay, fresh, waxy, citrus | |
| OR2M3 | - | 0 4 |
SMILES:
CCCC(S)CCOC(=O)C
Aroma Description:
floral, fruity, pear, tropical, passionfruit, blackberry, raspberry, blackcurrant_bud
| 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.) 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
3.) Haag, Franziska et al. “Copper-mediated thiol potentiation and mutagenesis-guided modeling suggest a highly conserved copper-binding motif in human OR2M3.” Cellular and molecular life sciences : CMLS vol. 77,11 (2020): 2157-2179. doi:10.1007/s00018-019-03279-y
4.) Franziska Noe, Johannes Polster, Christiane Geithe, Matthias Kotthoff, Peter Schieberle, and Dietmar Krautwurst OR2M3: A Highly Specific and Narrowly Tuned Human Odorant Receptor for the Sensitive Detection of Onion Key Food Odorant 3-Mercapto-2-methylpentan-1-ol Chemical Senses, 2017, Vol 42, 195–210 doi:10.1093/chemse/bjw118
5.) Franziska Haag, Antonella Di Pizio, Dietmar Krautwurst, The key food odorant receptive range of broadly tuned receptor OR2W1. Food Chemistry 375 (2022) 131680