[1-[2-Acetyloxy-2-(furan-3-yl)ethyl]-11-hydroxy-12-methyl-8-oxospiro[10-oxatricyclo[7.2.1.02,7]dodecane-6,2'-oxirane]-7-yl]methyl acetate
| Internal ID | 4369106e-a936-47e0-9b44-7fc70e654c9b |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [1-[2-acetyloxy-2-(furan-3-yl)ethyl]-11-hydroxy-12-methyl-8-oxospiro[10-oxatricyclo[7.2.1.02,7]dodecane-6,2'-oxirane]-7-yl]methyl acetate |
| SMILES (Canonical) | CC1C2C(=O)C3(C(C1(C(O2)O)CC(C4=COC=C4)OC(=O)C)CCCC35CO5)COC(=O)C |
| SMILES (Isomeric) | CC1C2C(=O)C3(C(C1(C(O2)O)CC(C4=COC=C4)OC(=O)C)CCCC35CO5)COC(=O)C |
| InChI | InChI=1S/C24H30O9/c1-13-19-20(27)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13,21(28)33-19)9-17(32-15(3)26)16-6-8-29-10-16/h6,8,10,13,17-19,21,28H,4-5,7,9,11-12H2,1-3H3 |
| InChI Key | KIOYVCPFPAIZEA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O9 |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of [1-[2-Acetyloxy-2-(furan-3-yl)ethyl]-11-hydroxy-12-methyl-8-oxospiro[10-oxatricyclo[7.2.1.02,7]dodecane-6,2'-oxirane]-7-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8f112a90-8612-11ee-96f2-a77ccf24d603.jpg "2D Structure of [1-[2-Acetyloxy-2-(furan-3-yl)ethyl]-11-hydroxy-12-methyl-8-oxospiro[10-oxatricyclo[7.2.1.02,7]dodecane-6,2'-oxirane]-7-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.15% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.03% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.41% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.34% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.53% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.77% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.13% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.81% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.17% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.24% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.52% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 83.27% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.77% | 93.04% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.24% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.24% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.12% | 99.23% |
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.
| Teucrium polium |
| PubChem | 13966162 |
| LOTUS | LTS0045428 |
| wikiData | Q105141628 |