[(1R,2S,4R,5S,6R,8R,10S,11R)-5-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-10-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-2-yl] acetate
| Internal ID | c1e1cb36-3674-4b0b-8317-6b3538f3b031 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | [(1R,2S,4R,5S,6R,8R,10S,11R)-5-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-10-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-2-yl] acetate |
| SMILES (Canonical) | CC1CC(C23C(C1(C)C4CC5CCOC5O4)CC(CC26CO6)OC3O)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@]23[C@@H]([C@@]1(C)[C@@H]4C[C@H]5CCO[C@H]5O4)C[C@H](C[C@]26CO6)O[C@@H]3O)OC(=O)C |
| InChI | InChI=1S/C22H32O7/c1-11-6-17(27-12(2)23)22-15(8-14(28-19(22)24)9-21(22)10-26-21)20(11,3)16-7-13-4-5-25-18(13)29-16/h11,13-19,24H,4-10H2,1-3H3/t11-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+/m1/s1 |
| InChI Key | LHQJJZZDFOZOIO-NDYOAJNCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H32O7 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 86.80 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4R,5S,6R,8R,10S,11R)-5-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-10-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/804af1c0-85ea-11ee-a68c-59d82e14a94d.jpg "2D Structure of [(1R,2S,4R,5S,6R,8R,10S,11R)-5-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-10-hydroxy-4,5-dimethylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-2-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.67% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.27% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.87% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.29% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.80% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.29% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.09% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.49% | 97.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.34% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.18% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.94% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.74% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.49% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.30% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.10% | 97.47% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.78% | 98.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.65% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.35% | 85.14% |
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 alpina |
| Scutellaria columnae |
| PubChem | 101681758 |
| LOTUS | LTS0093217 |
| wikiData | Q104403184 |