SMILES:
COC1=C(C=CC(=C1)C=O)O

Aroma Description:
chocolate, creamy, sweet, vanilla1

Receptor Expression log10 EC50 Adj. Top Antagonist? Correlated Perceptual Qualities
OR10G3 96 -3.85 2, -5.02 13 6.444 2, 10 13  vanilla, carnation
OR1G1 61 -6.3 9 3.5533 3, 10 9 Ysweet, waxy, citrus, tart, orange, fresh, aldehydic, rose, floral, fatty
OR10G4 88 -5 2, -4.4 5 1.7244 2, 9 5, 1 13  vanilla, carnation, clove
OR8H1 88 -5.1 11 -  peony, spearmint
OR5AC2 76 -4 6 7.5 6  cotton_candy, carnation, berry, sweet, chocolate, strawberry, caramellic, plum, clove, natural
OR1L3 100 -3.8 6 7.7 6  chocolate, sweet, vanilla, rose, berry, apple, floral, creamy
OR2T10 92 -5.4 6 4.2 6  berry, bergamot, cotton_candy, lavender, strawberry, candy, lime, sweet, chocolate, warm
OR2G2 38 -4.6 6 5.5 6  sweet, candy, berry, cinnamon, warm, vanilla, cotton_candy, strawberry
OR2T34 ? -3.5 6 6 6  fennel, sweet, candy, apple, anise, plum, ozone, warm, chocolate, cinnamon
OR2M4 96 -3.4 6 5.5 6  fennel, naphthyl, anise, narcissus, sweet
OR7A17 100 - 0 12, 5 13  woody, dry, peppery, peely, cedar, ambergris, orange, sweet, citrus, bitter
OR10G7 80 - 4 13  vanilla, clove, carnation, spicy, smoky
OR2J2 92 - 2 13  tart, sweet, carnation, hay, orange, warm, cinnamon, clove, coumarinic
OR2L13 88 - 0.6 10  cilantro, spearmint, greasy, soapy, watery, honey
OR52D1 100 - 0.5076 3  dairy, cheesy, anise, milky, creamy, sour, sharp, peach, rancid, lactonic
OR7D4 96 - 0.2 4  animal, citrus, orange, peely, tart, aldehydic
OR3A1 92 - 0 7, 0 8   
 

SMILES:
COC1=C(C=CC(=C1)C=O)O

Aroma Description:
chocolate, creamy, sweet, vanilla

Receptor Expr.% Agonist? Dock Score Known agonist Correlated Perceptual Qualities

Dock Score is a measure of how strongly the algorithm thinks the odorant is likely to be an agonist of the receptor.
Receptors in italics are "orphans", i.e. receptors whose agonists have not been identified experimentally.

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.

11.) https://doi.org/10.1038/s41598-025-17996-x

12.) Dan Takase, Tomohiro Shirai, Kensuke Misawa, Hiroaki Matsunami, Keiichi Yoshikawa, An odorant receptor for a key odor constituent of ambergris. Communications Biology | (2025)8:792. doi: 10.1038/s42003-025-08229-y

13.) Roger Emter, Christel Merillat, Fiona Buchli, Felix Flachsmann, Andreas Natsch. Decoding human olfaction by high heterologous expression of odorant receptors detecting signature odorants. Current Biology, October 10, 2025

×
 
 

Code version:
 

Docker used:
 

Files:
Active model: text 3D download
Inactive model: text 3D download
Active dock: text 3D download
Inactive dock: text 3D download
JSON entry: text   download