2-isobutyl-3-methoxypyrazine
SMILES:
n1c(CC(C)C)c(OC)ncc1
Aroma Description:
green_pea, bell_pepper, green, galbanum1
| Receptor | log10 EC50 | Adj. Top | Antagonist? | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR5K1 | -4.75 4, -5.5 6 | 2.8 3, 5.641 6 | hazelnut, nutty, peanut, roasted, cocoa | |
| OR2AG1 | -6.1 5, -6 6 | 4.1176 5, 6.7521 6 | green_pea, galbanum, banana, honey, heliotrope, bell_pepper | |
| OR52D1 | - | 2.9442 2 | anise, cheesy, orange, rancid, sweet, dairy, sour, waxy, tart, sharp | |
| OR1G1 | - | 2.4365 2 | waxy, tart, orange, sweet, aldehydic, fresh, citrus, clean, medicinal, anise | |
| OR3A4 | - | 0.75 7 | green_pea, earthy, musty | |
| OR51S1 | - | 0.375 7 | dairy, milky, lactonic, peach, fresh, coconut, creamy, musty |
2-isobutyl-3-methoxypyrazine
SMILES:
n1c(CC(C)C)c(OC)ncc1
Aroma Description:
green_pea, bell_pepper, green, galbanum
| Receptor | Dock Score | Affinity | A100 | 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.
A100: A measure of the degree of activation of the receptor. See
Ibrahim et al (2019).
1.) The Good Scents Company
2.) Guenhael Sanz, Claire Schlegel, Jean-Claude Pernollet and Loic Briand Comparison of Odorant Specificity of Two Human Olfactory Receptors from Different Phylogenetic Classes and Evidence for Antagonism Chemical Senses vol. 30 no. 1 (2005) doi:10.1093/chemse/bji002
3.) Marcinek, Patrick, et al. "An evolutionary conserved olfactory receptor for foodborne and semiochemical alkylpyrazines." The FASEB Journal 35.6 (2021): e21638.
4.) Alessandro Nicoli, Franziska Haag, Patrick Marcinek, Ruiming He, Johanna Kreißl, Jörg Stein, Alessandro Marchetto, Andreas Dunkel, Thomas Hofmann, Dietmar Krautwurst, Antonella Di Pizio Modeling the Orthosteric Binding Site of the G Protein-Coupled Odorant Receptor OR5K1. bioRxiv 2022.06.01.494157; doi: https://doi.org/10.1101/2022.06.01.494157
5.) Chatelain P., Wilkin F., Veithen A., Philippeau M., Noiset O., Quesnel Y. Sensorial Chemistry: Functional characterization and structure-activity relationship understanding of OR5K1 and OR2AG1 allow to design and synthetize new selective compounds. Chem. Senses. 2017;42:e28.
6.) Françoise, W., Philippeau, M., Veithen, A., Chatelain, P., & Quesnel, Y. (2016, May). Functional characterization of human olfactory receptors responding to pyrazine odorants. In CHEMICAL SENSES (Vol. 41, No. 4, pp. 433-434). GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND: OXFORD UNIV PRESS.
7.) Son, M., D. G. Cho, J. H. Lim, J. Park, S. Hong, H. J. Ko, and Park, T. H. (2015) Real-time monitoring of geosmin and 2- methylisoborneol, representative odor compounds in water pollution using bioelectronic nose with human-like performance, Biosens. Bioelectron., 74: 199–206.