SMILES:
CC(=CCC\C(=C\CCC(C)(C=C)O)\C)C
Aroma Description:
floral, green, waxy, citrus, woody, fruity, melon1
| Receptor | log10 EC50 | Adj. Top | Antagonist? | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR1A2 | - | 9 5 | citrus, orange_peel, aldehydic, melon, waxy, ozone, orange, lime | |
| OR2B3 | -4 2 | - | corn, carnation, malty, hazelnut, pungent, clove, vinegar | |
| OR2M4 | -4 2 | - | fennel, anise, narcissus, naphthyl | |
| OR1A1 | - | 7 5 | herbal, caraway, passionfruit, spearmint, weedy, orange, hay, fresh, waxy, citrus | |
| OR9Q2 | - | 0 4 | Y | |
| OR2W1 | - | -0.6504 3 | ||
| OR5P3 | - | -0.6504 3 |
SMILES:
CC(=CCC\C(=C\CCC(C)(C=C)O)\C)C
Aroma Description:
floral, green, waxy, citrus, woody, fruity, melon
| 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.) 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)
3.) Aya Kato, Naoko Saito (2015) Odor control agent. JP5798382B2
4.) Keiichi Yoshikawa, Naoko Saito, Aya Namba, Ichiro Mori (2017) Urine odor suppressor WO2017090518A1
5.) 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.