SMILES:
COC1=C(C=CC(=C1)C=O)O
Aroma Description:
chocolate, creamy, sweet, vanilla1
| Receptor | log10 EC50 | Adj. Top | Antagonist? | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR1G1 | -6.3 9 | 3.5533 3, 10 9 | Y | waxy, tart, orange, sweet, aldehydic, fresh, citrus, clean, medicinal, anise |
| OR10G4 | -5 2, -4.4 5 | 1.7244 2, 9 5 | vanilla | |
| OR5AC2 | -4 6 | 7.5 6 | berry, cotton_candy, apple, strawberry, plum, chocolate, tropical, fruity, sweet, carnation | |
| OR1L3 | -3.8 6 | 7.7 6 | chocolate, vanilla, berry, apple | |
| OR2T10 | -5.4 6 | 4.2 6 | berry, bergamot, cotton_candy, strawberry, lavender, lime, candy, caramellic, chocolate | |
| OR2G2 | -4.6 6 | 5.5 6 | berry, candy, cotton_candy, strawberry, chocolate, warm, vanilla, cinnamon | |
| OR10G3 | -3.85 2 | 6.444 2 | vanilla, chocolate, creamy | |
| OR2T34 | -3.5 6 | 6 6 | fennel, marine, ozone, apple, candy, plum, anise, chocolate, green, warm | |
| OR2M4 | -3.4 6 | 5.5 6 | fennel, anise, narcissus, naphthyl | |
| OR2L13 | - | 0.6 10 | cilantro, spearmint, greasy, soapy, watery | |
| OR52D1 | - | 0.5076 3 | anise, cheesy, orange, sweet, dairy, sour, rancid, waxy, tart, sharp | |
| OR7D4 | - | 0.2 4 | animal | |
| OR3A1 | - | 0 7, 0 8 |
SMILES:
COC1=C(C=CC(=C1)C=O)O
Aroma Description:
chocolate, creamy, sweet, vanilla
| 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.) 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.) 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
4.) 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.
5.) J.D. Mainland, A. Keller, Y.R. Li, T. Zhou, C. Trimmer, L.L. Snyder, A.H. Moberly, K.A. Adipietro, W.L.L. Liu, H. Zhuang et al, The missense of smell: functional variability in the human odorant receptor repertoire, Nat. Neurosci. 17 (2014) 114-120
6.) D. Gonzalez-Kristeller, J.B.P. do Nascimento, P.A.F. Galante, B. Malnic, Identification of agonists for a group of human odorant receptors, Front. Pharmacol. 6 (2015)
7.) Christian H. Wetzel, Markus Oles, Christiane Wellerdieck, Michael Kuczkowiak, Günter Gisselmann, Hanns Hatt Specificity and Sensitivity of a Human Olfactory Receptor Functionally Expressed in Human Embryonic Kidney 293 Cells andXenopus Laevis Oocytes Journal of Neuroscience 1 September 1999, 19 (17) 7426-7433; DOI: 10.1523/JNEUROSCI.19-17-07426.1999
8.) Jacquier V, Pick H, Vogel H. Characterization of an extended receptive ligand repertoire of the human olfactory receptor OR17-40 comprising structurally related compounds. J Neurochem. 2006 Apr;97(2):537-44. doi: 10.1111/j.1471-4159.2006.03771.x. Epub 2006 Mar 15. PMID: 16539658.
9.) Sanz G, Thomas-Danguin T, Hamdani el H, Le Poupon C, Briand L, Pernollet JC, Guichard E, Tromelin A. Relationships between molecular structure and perceived odor quality of ligands for a human olfactory receptor. Chem Senses. 2008 Sep;33(7):639-53. doi: 10.1093/chemse/bjn032. Epub 2008 Jul 5. PMID: 18603653.
10.) Morrell CN, Mix D, Aggarwal A, Bhandari R, Godwin M, Owens P 3rd, Lyden SP, Doyle A, Krauel K, Rondina MT, Mohan A, Lowenstein CJ, Shim S, Stauffer S, Josyula VP, Ture SK, Yule DI, Wagner LE 3rd, Ashton JM, Elbadawi A, Cameron SJ. Platelet olfactory receptor activation limits platelet reactivity and growth of aortic aneurysms. J Clin Invest. 2022 May 2;132(9):e152373. doi: 10.1172/JCI152373. PMID: 35324479; PMCID: PMC9057618.