(1R)-2-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol
| Internal ID | 602f0f35-2d5b-4149-b2e6-ac49db185e35 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines |
| IUPAC Name | (1R)-2-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol |
| SMILES (Canonical) | CN1C(CCCC1CC(C2=CC=CC=C2)O)CC(C3=CC=CC=C3)O |
| SMILES (Isomeric) | CN1[C@H](CCC[C@@H]1C[C@@H](C2=CC=CC=C2)O)C[C@H](C3=CC=CC=C3)O |
| InChI | InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20-,21-,22+/m1/s1 |
| InChI Key | OWGJQNXIWMMDTH-YSFYHYPLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H29NO2 |
| Molecular Weight | 339.50 g/mol |
| Exact Mass | 339.219829168 g/mol |
| Topological Polar Surface Area (TPSA) | 43.70 Ų |
| XlogP | 3.60 |
| NCGC00016670-01 |
| CAS-6112-86-3 |
![2D Structure of (1R)-2-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol](https://plantaedb.com/storage/docs/compounds/2023/07/1r-2-2r6r-6-2s-2-hydroxy-2-phenylethyl-1-methylpiperidin-2-yl-1-phenylethanol.jpg "2D Structure of (1R)-2-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3356 | P05177 | Cytochrome P450 1A2 |
5011.87 nM |
AC50 |
via CMAUP
|
| CHEMBL289 | P10635 | Cytochrome P450 2D6 |
630.96 nM |
AC50 |
via CMAUP
|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha |
5011.9 nM 5011.9 nM |
Potency Potency |
via CMAUP
via CMAUP |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.95% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.87% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.96% | 95.56% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 87.06% | 93.81% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.28% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.96% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.36% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Lithospermum erythrorhizon |
| Lobelia chinensis |
| Lobelia inflata |
| PubChem | 6604328 |
| NPASS | NPC292758 |
| ChEMBL | CHEMBL1473116 |