SMILES:
CC1(C)CC=CC(C)C1C(=O)\C=C\C
Aroma Description:
fruity, sweet, rose, natural, petal, currant_bud, black_currant_bud, tobacco1
SMILES:
CC1(C)CC=CC(C)C1C(=O)\C=C\C
Aroma Description:
fruity, sweet, rose, natural, petal, currant_bud, black_currant_bud, tobacco
| 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.) Antagonistic interactions between odorants alter human odor perception Yosuke Fukutani, Masashi Abe, Haruka Saito, Ryo Eguchi, Toshiaki Tazawa, Claire A. de March, Masafumi Yohda, Hiroaki Matsunami bioRxiv 2022.08.02.502184; doi: https://doi.org/10.1101/2022.08.02.502184
3.) Aya Kato, Naoko Saito (2015) Odor control agent. JP5798382B2