SMILES:
CC(=O)C(C)C(=O)CCCCC
Aroma Description:
burnt, caramellic, fruity, hay1
SMILES:
CC(=O)C(C)C(=O)CCCCC
Aroma Description:
burnt, caramellic, fruity, hay
| 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.) Omura M, Takabatake Y, Lempert E, Benjamin-Hong S, D'Hulst C, Feinstein P. A genetic platform for functionally profiling odorant receptors in olfactory cilia ex vivo. Sci Signal. 2022 Aug 9;15(746):eabm6112. doi: 10.1126/scisignal.abm6112. Epub 2022 Aug 9. PMID: 35944068.