[2-Acetyloxy-5-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylbut-2-enoate
| Internal ID | 2c0c0187-a919-421b-b3bf-caf211656485 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | [2-acetyloxy-5-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C23C(CC(O1)CC24CO4)C(C(CC3OC(=O)C)C)(C)C5CC6CC(OC6O5)O |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C23C(CC(O1)CC24CO4)C(C(CC3OC(=O)C)C)(C)C5CC6CC(OC6O5)O |
| InChI | InChI=1S/C27H38O9/c1-6-13(2)22(30)36-24-27-18(10-17(33-24)11-26(27)12-31-26)25(5,14(3)7-20(27)32-15(4)28)19-8-16-9-21(29)35-23(16)34-19/h6,14,16-21,23-24,29H,7-12H2,1-5H3 |
| InChI Key | DBRRHXZMVDOQTA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O9 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of [2-Acetyloxy-5-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/231a6d40-8428-11ee-a57b-3fc25af1a98f.jpg "2D Structure of [2-Acetyloxy-5-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.76% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.00% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.67% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.57% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.18% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.41% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.65% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.20% | 91.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.50% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.53% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.45% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.14% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.43% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.05% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.63% | 89.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.60% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.49% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.17% | 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 cypria |
| Scutellaria rubicunda |
| PubChem | 162967450 |
| LOTUS | LTS0183402 |
| wikiData | Q104974756 |