SMILES:
CC(C)(C)C1=CC=C(C=C1)CCC=O
Aroma Description:
fresh, watery, floral, cyclamen, sweet1
| Receptor | log10 EC50 | Adj. Top | Antagonist? | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR1D2 | -7.3 4 | 10 4 | rose, peach, bois_de_rose, citrus, floral, fresh, lactonic, waxy, lime, blueberry | |
| OR10J5 | -3.05 2 | 7.5 2 | cyclamen, watery, rhubarb | |
| OR7D4 | - | 0.2 3 | animal | |
| OR9Q2 | - | 0 10 | Y | |
| OR8D1 | - | -0.2769 9 | ||
| OR51E1 | - | -1.8182 7 | ||
| OR51I2 | - | -1.8182 7 | ||
| OR51L1 | - | -1.8182 7 | ||
| OR2W1 | - | -1.8182 7, -0.6504 8 | ||
| OR3A1 | -4.88 5, -4.88 6 | -1 5, -10 6 | Y | |
| OR5K1 | - | -0.4065 8, -15.6522 11 |
SMILES:
CC(C)(C)C1=CC=C(C=C1)CCC=O
Aroma Description:
fresh, watery, floral, cyclamen, sweet
| 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.) C. Trimmer, A. Keller, N. R. Murphy, L. L. Snyder, J. R. Willer, M. H. Nagai, N. Katsanis, L. B. Vosshall, H. Matsunami, and J. D. Mainland Genetic variation across the human olfactory receptor repertoire alters odor perception PNAS | May 7, 2019 | vol. 116 | no. 19 | 9475–9480
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.) B.L. Cook, D. Steuerwald, L. Kaiser, J. Graveland-Bikker, M. Vanberghem, A.P. Berke, K. Herlihy, H. Pick, H. Vogel, S. Zhang, Large-scale production and study of a synthetic G protein-coupled receptor: Human olfactory receptor 17-4, Proc. Natl. Acad. Sci. USA 106 (2009) 11925-11930
5.) 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.
6.) Silva Teixeira CS, Silva Ferreira AC, Cerqueira NM. Studying Haloanisoles Interaction with Olfactory Receptors. ACS Chem Neurosci. 2016 Jul 20;7(7):870-85. doi: 10.1021/acschemneuro.5b00335. Epub 2016 May 9. PMID: 27092849.
7.) Aya Kato, Naoko Saito, Etsuji Wakisaka (2016) Method for searching for malodor control agent, malodor control agent, and malodor control method. US9526680B2
8.) Aya Kato, Naoko Saito (2015) Odor control agent. JP5798382B2
9.) Aya NAMBA, Naoko Saito, Michiaki Inoue, Tsuyoshi TOYABE (2016) Inhibitor of odor caused by sotolone US9254248B2
10.) Aya Namba, Naoko Saito, Keiichi Yoshikawa, Ichiro Mori (2015) Search method of urine odor suppressor JP2015211667A
11.) Aya Namba, Naoko Saito, Michiaki Inoue, Go Toriyabe (2018) Search method of odor control agent by furaneol JP6276555B2