SMILES:
CC1=C(C(=C(C(=C1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C
Aroma Description:
fatty, musk, powdery, sweet1
SMILES:
CC1=C(C(=C(C(=C1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C
Aroma Description:
fatty, musk, powdery, sweet
| 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.) Ahmed, Lucky et al "Molecular mechanism of activation of human musk receptors OR5AN1 and OR1A1 by (R)-muscone and diverse other musk-smelling compounds." Proceedings of the National Academy of Sciences 115.17 (2018): E3950-E3958. Web. 29 Aug. 2021.
3.) Omura M, Takabatake Y, Lempert E, Benjamin-Hong S, D'Hulst C, Feinstein P. A genetic platform for functionally profiling odorant receptors in olfactory cilia ex vivo. Sci Signal. 2022 Aug 9;15(746):eabm6112. doi: 10.1126/scisignal.abm6112. Epub 2022 Aug 9. PMID: 35944068.