SMILES:
CC1(OCCO1)CC(OCC)=O
Aroma Description:
apple, fruity, green, plum, sweet, tropical, woody1
| Receptor | log10 EC50 | Adj. Top | Antagonist? | Correlated Perceptual Qualities |
|---|---|---|---|---|
| OR5AC2 | -5.9 2 | 7 2 | berry, cotton_candy, apple, strawberry, plum, chocolate, tropical, fruity, sweet, carnation | |
| OR2T34 | -5.3 2 | 6 2 | fennel, marine, ozone, apple, candy, plum, anise, chocolate, green, warm | |
| OR2M4 | -4 2 | 5 2 | fennel, anise, narcissus, naphthyl | |
| OR5A1 | - | 0 3 | ||
| OR5A2 | - | 0 3 | ||
| OR5AN1 | - | 0 3 |
SMILES:
CC1(OCCO1)CC(OCC)=O
Aroma Description:
apple, fruity, green, plum, sweet, tropical, woody
| Receptor | Agonist? | Dock Score | Pose1 | LSRB - LSP | 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.
LSP: Ligand Surface Polarity, i.e. how much of the ligand's surface is hydrophilic.
LSRB: Ligand Surface Receptor Binding, i.e. how much of the ligand's surface interacts with receptor atoms.
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.) Keiichi Yoshikawa, Jun Deguchi, Hu Jieying et al. Diverse yet selective tuning of an odorant receptor for sensing four classes of musk compounds, 03 August 2022, PREPRINT (Version 1) available at Research Square [https://doi.org/10.21203/rs.3.rs-1916850/v1]