[3-[5-(Furan-3-yl)-2-oxooxolan-3-yl]-1-(3-hydroxy-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)butyl] 2-methylbut-2-enoate
| Internal ID | 9b94f968-5de7-44f8-a85e-86a039d7e093 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [3-[5-(furan-3-yl)-2-oxooxolan-3-yl]-1-(3-hydroxy-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)butyl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC(CC(C)C1CC(OC1=O)C2=COC=C2)C3(C(CCC4C3(O4)C)O)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC(CC(C)C1CC(OC1=O)C2=COC=C2)C3(C(CCC4C3(O4)C)O)C |
| InChI | InChI=1S/C25H34O7/c1-6-14(2)22(27)31-21(24(4)19(26)7-8-20-25(24,5)32-20)11-15(3)17-12-18(30-23(17)28)16-9-10-29-13-16/h6,9-10,13,15,17-21,26H,7-8,11-12H2,1-5H3 |
| InChI Key | DJMIMWXAZOSZSO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O7 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 98.50 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [3-[5-(Furan-3-yl)-2-oxooxolan-3-yl]-1-(3-hydroxy-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)butyl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/e024e350-85b4-11ee-94a3-0d80d0f09d88.jpg "2D Structure of [3-[5-(Furan-3-yl)-2-oxooxolan-3-yl]-1-(3-hydroxy-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)butyl] 2-methylbut-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.15% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.08% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.89% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.16% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.84% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.45% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.70% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.59% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.95% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.39% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.51% | 85.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.26% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.97% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.77% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.64% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.57% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.53% | 93.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.26% | 98.75% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.03% | 98.33% |
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.
| Microglossa pyrifolia |
| PubChem | 162879560 |
| LOTUS | LTS0126602 |
| wikiData | Q104982430 |