SMILES:
CC(CCCC(C)(C)O)CC=O
Aroma Description:
floral, green, lily, melon, sweet, tropical, waxy1
| Receptor | log10 EC50 | Adj. Top | Antagonist? | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR1A2 | -6.41 2, -6.41 3 | - | citrus, orange_peel, aldehydic, melon, waxy, ozone, orange, lime | |
| OR1A1 | -6.25 2, -6.25 3 | - | herbal, caraway, passionfruit, spearmint, weedy, orange, hay, fresh, waxy, citrus | |
| OR2W1 | - | -0.1626 5 | ||
| OR8H1 | - | -0.1626 5 | ||
| OR5P3 | - | -0.4065 5 | ||
| OR51E1 | - | -0.9091 4 | ||
| OR51I2 | - | -0.9091 4 | ||
| OR51L1 | - | -0.9091 4 |
SMILES:
CC(CCCC(C)(C)O)CC=O
Aroma Description:
floral, green, lily, melon, sweet, tropical, waxy
| 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.) 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.
3.) Schmiedeberg K, Shirokova E, Weber HP, Schilling B, Meyerhof W, Krautwurst D. Structural determinants of odorant recognition by the human olfactory receptors OR1A1 and OR1A2. J Struct Biol. 2007 Sep;159(3):400-12. doi: 10.1016/j.jsb.2007.04.013. Epub 2007 May 25. PMID: 17601748.
4.) Aya Kato, Naoko Saito, Etsuji Wakisaka (2016) Method for searching for malodor control agent, malodor control agent, and malodor control method. US9526680B2
5.) Aya Kato, Naoko Saito (2015) Odor control agent. JP5798382B2