SMILES:
CC(C)(CCCC1=CCC(CC1)C=O)O

Aroma Description:
aquatic, clean, cyclamen, floral, muguet, rhubarb, watery, waxy, woody1

Receptor Expression log10 EC50 Adj. Top Antagonist? Correlated Perceptual Qualities
OR10J5 84 -5 2, -2.16 4, -3.49 5, -5.14 10 4.4374 2, 3.1667 4, 10 6  cyclamen, watery, rhubarb
OR10A6 100 -5.59 9 -  peach, sweet, coconut, lactonic, floral, cyclamen, waxy, neroli, dairy, honey
OR1G1 61 - 5.0761 3  sweet, waxy, citrus, tart, orange, fresh, aldehydic, rose, floral, fatty
OR2W3 100 - 4.186 8  sweet, lemon, citrus, clove
OR6P1 65 -2.86 2 0.4408 2  hyacinth, honey, hawthorn, sweet, mimosa, vanilla, floral, coumarinic, cocoa, anise
OR13C4 88 -2.85 2 0.408 2  (insufficient data)
OR5M9 88 -2.84 2 0.412 2  (insufficient data)
OR52D1 100 - 1.269 3  dairy, cheesy, anise, milky, creamy, sour, sharp, peach, rancid, lactonic
OR5K1 100 - 0.2333 4  hazelnut, nutty, peanut, roasted, almond
OR10G3 96 - 0 4   
OR10G7 80 - 0 4   
OR11A1 100 - 0 4   
OR1C1 100 - 0 4   
OR2A25 100 - 0 4   
OR2B11 100 - 0 4   
OR2J2 92 - 0 4, 0 5   
OR2J3 100 - 0 4   
OR2W1 53 - 0 4, 0 5   
OR51E1 100 - 0 4, 0 5   
OR51L1 88 - 0 4, 0 5   
OR56A4 100 - 0 4   
OR8D1 96 - 0 4   
OR8K3 92 - 0 4   
OR2C1 100 - 0 5   
OR51B4 100 - 0 7   
OR11H4 100 - 0 9   
OR2AG2 100 - 0 9   
OR1A1 73 - -0.5 4, 0 5   
OR5P3 100 - -1.3333 4, 0 5   
 

SMILES:
CC(C)(CCCC1=CCC(CC1)C=O)O

Aroma Description:
aquatic, clean, cyclamen, floral, muguet, rhubarb, watery, waxy, woody

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.) Adipietro KA, Mainland JD, Matsunami H (2012) Functional Evolution of Mammalian Odorant Receptors. PLoS Genet 8(7): e1002821. doi:10.1371/ journal.pgen.1002821

5.) Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016. PMID: 19261596; PMCID: PMC2774247.

6.) Tong, T., Ryu, S., Min, Y. et al. Olfactory receptor 10J5 responding to α-cedrene regulates hepatic steatosis via the cAMP–PKA pathway. Sci Rep 7, 9471 (2017).

7.) Weber, Lea et al. “Activation of odorant receptor in colorectal cancer cells leads to inhibition of cell proliferation and apoptosis.” PloS one vol. 12,3 e0172491. 8 Mar. 2017, doi:10.1371/journal.pone.0172491

8.) Huang, J., Lam, H., Koziol-White, C., Limjunyawong, N., Kim, D., Kim, N., ... & An, S. S. (2020). The odorant receptor OR2W3 on airway smooth muscle evokes bronchodilation via a cooperative chemosensory tradeoff between TMEM16A and CFTR. Proceedings of the National Academy of Sciences, 117(45), 28485-28495.

9.) Duroux R, Mandeau A, Guiraudie-Capraz G, Quesnel Y, Loing E. A Rose Extract Protects the Skin against Stress Mediators: A Potential Role of Olfactory Receptors. Molecules. 2020 Oct 16;25(20):4743. doi: 10.3390/molecules25204743. PMID: 33081083; PMCID: PMC7587601.

10.) Dunkel, A.; Steinhaus, M.; Kotthoff, M.; Nowak, B.; Krautwurst, D.; Schieberle, P.; Hofmann, T. Nature’s chemical signatures in human olfaction: A foodborne perspective for future biotechnology. Angew. Chem. Int. Ed. Engl. 2014, 53, 7124–7143.

×
 
 

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