[5-(3a,4,5,6a-Tetrahydrofuro[2,3-b]furan-5-yl)-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate
| Internal ID | 20bd5376-4706-4f70-b040-cac569350226 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | [5-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1CC(C23C(C1(C)C4CC5C=COC5O4)CC(C(C26CO6)O)OC3OC(=O)C(C)C)OC(=O)C |
| SMILES (Isomeric) | CC1CC(C23C(C1(C)C4CC5C=COC5O4)CC(C(C26CO6)O)OC3OC(=O)C(C)C)OC(=O)C |
| InChI | InChI=1S/C26H36O9/c1-12(2)21(29)35-23-26-17(10-16(33-23)20(28)25(26)11-31-25)24(5,13(3)8-19(26)32-14(4)27)18-9-15-6-7-30-22(15)34-18/h6-7,12-13,15-20,22-23,28H,8-11H2,1-5H3 |
| InChI Key | OOIMZXQJSUZQQN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O9 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [5-(3a,4,5,6a-Tetrahydrofuro[2,3-b]furan-5-yl)-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/14abf000-8646-11ee-b69e-c3b7cf3e3e02.jpg "2D Structure of [5-(3a,4,5,6a-Tetrahydrofuro[2,3-b]furan-5-yl)-2-acetyloxy-12-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate")
| 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 | 98.11% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.59% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.26% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.88% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.64% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.20% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.05% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.49% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.04% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.51% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.03% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.71% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.58% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.12% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.70% | 96.77% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.19% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.12% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.82% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.62% | 96.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.14% | 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.
| Scutellaria caucasica |
| PubChem | 73800204 |
| LOTUS | LTS0051454 |
| wikiData | Q105195399 |