(1S,2R,5R,6R,8R)-1,5,6,9,9-pentamethyl-10-oxatricyclo[6.2.2.02,6]dodecane
| Internal ID | 7cc6294b-7118-4fff-94a1-5f1aa0f85162 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1S,2R,5R,6R,8R)-1,5,6,9,9-pentamethyl-10-oxatricyclo[6.2.2.02,6]dodecane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H28O/c1-11-6-7-13-15(11,4)10-12-8-9-16(13,5)17-14(12,2)3/h11-13H,6-10H2,1-5H3/t11-,12-,13-,15-,16+/m1/s1 |
| InChI Key | KCGWGLXQHUVIOD-DFMBRWPFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H28O |
| Molecular Weight | 236.39 g/mol |
| Exact Mass | 236.214015512 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5R,6R,8R)-1,5,6,9,9-pentamethyl-10-oxatricyclo[6.2.2.02,6]dodecane](https://plantaedb.com/storage/docs/compounds/2023/11/1s2r5r6r8r-15699-pentamethyl-10-oxatricyclo622026dodecane.jpg "2D Structure of (1S,2R,5R,6R,8R)-1,5,6,9,9-pentamethyl-10-oxatricyclo[6.2.2.02,6]dodecane")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.51% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.98% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.84% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.66% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.55% | 96.09% |
| CHEMBL3920 | Q04759 | Protein kinase C theta | 82.79% | 97.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.64% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.25% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.23% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.83% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.52% | 92.94% |
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.
| Valeriana officinalis |
| PubChem | 162965536 |
| LOTUS | LTS0134737 |
| wikiData | Q105138730 |