(1R,4R,5R)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one
| Internal ID | 44500a7f-ae72-4440-abf3-cfbfce2a448d |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1R,4R,5R)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one |
| SMILES (Canonical) | CC1=CC(=O)OC2(C1)CC3CCC2CN3C |
| SMILES (Isomeric) | CC1=CC(=O)O[C@]2(C1)C[C@H]3CC[C@@H]2CN3C |
| InChI | InChI=1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11-,13-/m1/s1 |
| InChI Key | YBQKKTNDAXVYGX-NQBHXWOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H19NO2 |
| Molecular Weight | 221.29 g/mol |
| Exact Mass | 221.141578849 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (1R,4R,5R)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r4r5r-24-dimethylspiro2-azabicyclo222octane-52-3h-pyran-6-one.jpg "2D Structure of (1R,4R,5R)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.53% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.04% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.69% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.39% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.08% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.84% | 99.23% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.61% | 94.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.54% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.26% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.13% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.97% | 96.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.33% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.30% | 100.00% |
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.
| Dioscorea alata |
| Dioscorea bulbifera |
| Dioscorea dregeana |
| Dioscorea hispida |
| Dioscorea polystachya |
| PubChem | 101289683 |
| LOTUS | LTS0073404 |
| wikiData | Q104397284 |