8-(3-Hydroxybutyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one
| Internal ID | aece6941-bf8b-479f-9277-7061f722c718 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 8-(3-hydroxybutyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one |
| SMILES (Canonical) | CC(CCC1C2(CC(=O)CC1(OC2)C)C)O |
| SMILES (Isomeric) | CC(CCC1C2(CC(=O)CC1(OC2)C)C)O |
| InChI | InChI=1S/C13H22O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h9,11,14H,4-8H2,1-3H3 |
| InChI Key | YLXMIDJRRREVMX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H22O3 |
| Molecular Weight | 226.31 g/mol |
| Exact Mass | 226.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of 8-(3-Hydroxybutyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/8-3-hydroxybutyl-15-dimethyl-6-oxabicyclo321octan-3-one.jpg "2D Structure of 8-(3-Hydroxybutyl)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.93% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.10% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.94% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.25% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.04% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.12% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.43% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.78% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.11% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.97% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.85% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.13% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.80% | 85.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.49% | 82.69% |
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.
| Cestrum parqui |
| Helianthus annuus |
| PubChem | 163009755 |
| LOTUS | LTS0130747 |
| wikiData | Q105350372 |