[9-[2-(Furan-3-yl)-2-hydroxyethyl]-11-hydroxy-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate
| Internal ID | 31f98afb-78a6-49ee-a165-a4c5e23700ef |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [9-[2-(furan-3-yl)-2-hydroxyethyl]-11-hydroxy-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate |
| SMILES (Canonical) | CC1C(C2C3(C(C1(C)CC(C4=COC=C4)O)C(CC=C3C(=O)O2)OC(=O)C)C)O |
| SMILES (Isomeric) | CC1C(C2C3(C(C1(C)CC(C4=COC=C4)O)C(CC=C3C(=O)O2)OC(=O)C)C)O |
| InChI | InChI=1S/C22H28O7/c1-11-17(25)19-22(4)14(20(26)29-19)5-6-16(28-12(2)23)18(22)21(11,3)9-15(24)13-7-8-27-10-13/h5,7-8,10-11,15-19,24-25H,6,9H2,1-4H3 |
| InChI Key | XXBGXOLYHBENMA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [9-[2-(Furan-3-yl)-2-hydroxyethyl]-11-hydroxy-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b862b3f0-86bf-11ee-af28-f1903fb67161.jpg "2D Structure of [9-[2-(Furan-3-yl)-2-hydroxyethyl]-11-hydroxy-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.15% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.91% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.69% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.20% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.89% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.16% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.45% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.92% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.37% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.79% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 81.34% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.04% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.97% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.58% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.42% | 96.77% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.35% | 96.00% |
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.
| Solanum melongena |
| Syzygiella autumnalis |
| PubChem | 162893641 |
| LOTUS | LTS0069221 |
| wikiData | Q105350264 |