SMILES:
CCCC(=O)OCCCCCC
Aroma Description:
green, sweet, fruity, apple, waxy, soapy, estery, vegetable1
SMILES:
CCCC(=O)OCCCCCC
Aroma Description:
green, sweet, fruity, apple, waxy, soapy, estery, vegetable
| 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.) Keller A, Zhuang H, Chi Q, Vosshall LB, Matsunami H. Genetic variation in a human odorant receptor alters odour perception. Nature. 2007 Sep 27;449(7161):468-72. doi: 10.1038/nature06162. Epub 2007 Sep 16. PMID: 17873857.
3.) Kwon, O. S., Song, H. S., Park, S. J., Lee, S. H., An, J. H., Park, J. W., Yang, H. H., Yoon, H., Bae, J., Park, T. H. and Jang, J. (2015), An Ultrasensitive, Selective, Multiplexed Superbioelectronic Nose That Mimics the Human Sense of Smell, Nano Lett., 15: 6559-6567.