(1R,4R,5S)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one
| Internal ID | 18eb2448-baf2-4a45-a45c-6974f900a327 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | 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)OC2(C1)CC3CCC2CN3C |
| 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 |
| InChI Key | YBQKKTNDAXVYGX-UHFFFAOYSA-N |
| Popularity | 1 reference 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 |
| NIOSH/JG5786800 |
| JG57868000 |
| 2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one |
| (1R,4R,5S)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one |
| NSC107662 |
| 4',5-dimethylspiro[5-azabicyclo[2.2.2]octane-2,2'-pyran]-6'(3'h)-one |
| CHEMBL2010034 |
| DTXSID90871887 |
| WLN: T66 A B AN DXTJ A1 D-& CT6VOX DHJ E1 |
| 2,4'-Dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-[2H]pyran]-6'(3'H)-one, 9CI |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of (1R,4R,5S)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r4r5s-24-dimethylspiro2-azabicyclo222octane-52-3h-pyran-6-one.jpg "2D Structure of (1R,4R,5S)-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 bulbifera |
| Dioscorea dregeana |
| Dioscorea hispida |
| PubChem | 267893 |
| LOTUS | LTS0093248 |
| wikiData | Q105345998 |