SMILES:
CCCCCC1=C(CCC1=O)C
Aroma Description:
floral, fresh, herbal, jasmine, myrrh, outdoors, spicy, woody1
| Receptor | log10 EC50 | Adj. Top | Antagonist? | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR1A1 | -7.24 3 | 9.8 3 | herbal, caraway, passionfruit, spearmint, weedy, orange, hay, fresh, waxy, citrus | |
| OR2W1 | -4.25 3 | 9 3 | fatty, sweet, herbal, cucumber, orange, tart, mimosa, spicy, coumarinic, passionfruit | |
| OR3A1 | -3.38 2 | 0.0965 2 | cork_taint | |
| OR10J5 | - | 0 3 | ||
| OR2C1 | - | 0 3 | ||
| OR2J2 | - | 0 3 | ||
| OR51E1 | - | 0 3 | ||
| OR51L1 | - | 0 3 | ||
| OR5P3 | - | 0 3 |
SMILES:
CCCCCC1=C(CCC1=O)C
Aroma Description:
floral, fresh, herbal, jasmine, myrrh, outdoors, spicy, woody
| 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.) Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2. PMID: 25977809; PMCID: PMC4412152.
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.