SMILES:
O=C(c1ccccc1)c2ccccc2
Aroma Description:
balsamic, rose, metallic, powdery, geranium, herbal, plastic, phenolic1
| Receptor | log10 EC50 | Adj. Top | Antagonist? | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR2W1 | -4.54 2, -5.9 3 | 9.5 2, 10 3 | fatty, sweet, herbal, cucumber, orange, tart, mimosa, spicy, coumarinic, passionfruit | |
| OR1A1 | -4.01 2, -5 3 | 9.6 2, 6.6667 3 | herbal, caraway, passionfruit, spearmint, weedy, orange, hay, fresh, waxy, citrus | |
| OR10J5 | - | 0 2 | ||
| OR2C1 | - | 0 2 | ||
| OR2J2 | - | 0 2 | ||
| OR51E1 | - | 0 2 | ||
| OR51L1 | - | 0 2 | ||
| OR5P3 | - | 0 2 |
SMILES:
O=C(c1ccccc1)c2ccccc2
Aroma Description:
balsamic, rose, metallic, powdery, geranium, herbal, plastic, phenolic
| 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.) 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.
3.) Jabeen A, de March CA, Matsunami H, Ranganathan S. Machine Learning Assisted Approach for Finding Novel High Activity Agonists of Human Ectopic Olfactory Receptors. International Journal of Molecular Sciences. 2021; 22(21):11546. https://doi.org/10.3390/ijms222111546