SMILES:
CCCCOC(=O)C
Aroma Description:
ethereal, solvent, fruity, banana1
SMILES:
CCCCOC(=O)C
Aroma Description:
ethereal, solvent, fruity, banana
| 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.) 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.
4.) Kyung Ho Kim, Jai Eun An, Myoungjoo Riu, Jin-Soo Son, Sung Eun Seo, Hongki Kim, Gyeong-Ji Kim, Soohyun Lee, Jin Yoo, Tae Shin Park, Yong Hwan Lee, Tai Hyun Park, Choong-Min Ryu, Oh Seok Kwon. Receptonics-based real-time monitoring of bacterial volatiles for onsite fire blight diagnosis. Sensors & Actuators: B. Chemical 419 (2024) 136337