SMILES:
CCCCCCCC1CCC(=O)O1
Aroma Description:
fruity, peach, creamy, fatty, lactonic, apricot, ketonic, coconut1
| Receptor | log10 EC50 | Adj. Top | Antagonist? | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR1D2 | -5.14 2 | - | rose, peach, bois_de_rose, citrus, floral, fresh, lactonic, waxy, lime, blueberry | |
| OR2W1 | -3.642 6 | -0.4065 4 | fatty, sweet, herbal, cucumber, orange, tart, mimosa, spicy, coumarinic, passionfruit | |
| OR5A1 | - | 0 3 | ||
| OR5A2 | - | 0 3 | ||
| OR5AN1 | - | 0 3 | ||
| OR5P3 | - | -0.4065 4 | ||
| OR8H1 | - | -0.4065 4 | ||
| OR5K1 | - | -0.4065 4, -0.4 5 |
SMILES:
CCCCCCCC1CCC(=O)O1
Aroma Description:
fruity, peach, creamy, fatty, lactonic, apricot, ketonic, coconut
| 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.) Veithen, A.; Wilin, F.; Philippeau, M.; Chatelain, P. OR1D2 is a broadly tuned human olfactory receptor. Chem. Senses 2015, 40, 262–263.
3.) Keiichi Yoshikawa, Jun Deguchi, Hu Jieying et al. Diverse yet selective tuning of an odorant receptor for sensing four classes of musk compounds, 03 August 2022, PREPRINT (Version 1) available at Research Square [https://doi.org/10.21203/rs.3.rs-1916850/v1]
4.) Aya Kato, Naoko Saito (2015) Odor control agent. JP5798382B2
5.) Aya Kato, Naoko Saito, Michiaki Inoue, Kayoko Nomizu (2015) Method of identifying an agent for inhibiting odor of pyrazine derivatives US9057090B2
6.) Franziska Haag, Antonella Di Pizio, Dietmar Krautwurst, The key food odorant receptive range of broadly tuned receptor OR2W1. Food Chemistry 375 (2022) 131680