SMILES:
CC(C)=CCCC(C)CCC(=O)[O-]
Aroma Description:
green, grassy, smoky, fatty, floral, waxy, citronella, vegetable, tobacco1
SMILES:
CC(C)=CCCC(C)CCC(=O)[O-]
Aroma Description:
green, grassy, smoky, fatty, floral, waxy, citronella, vegetable, tobacco
Receptor | Agonist? | Dock Score | Pose1 | LSRB - LSP | Correlated Perceptual Qualities |
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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.) 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.