[(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate
| Internal ID | d2ebadf4-39eb-4f79-b7fc-f30fcfce2192 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate |
| SMILES (Canonical) | CC1=C2CC=C(C2C3C(C(C1)OC(=O)C4=CC(OC4)O)C(=C)C(=O)O3)C |
| SMILES (Isomeric) | CC1=C2CC=C([C@@H]2[C@@H]3[C@@H]([C@@H](C1)OC(=O)C4=C[C@@H](OC4)O)C(=C)C(=O)O3)C |
| InChI | InChI=1S/C20H22O6/c1-9-4-5-13-10(2)6-14(25-20(23)12-7-15(21)24-8-12)17-11(3)19(22)26-18(17)16(9)13/h4,7,14-18,21H,3,5-6,8H2,1-2H3/t14-,15-,16+,17-,18-/m1/s1 |
| InChI Key | VZISNPAYLUAVSJ-UYTYNIKBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O6 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c04ca3a0-852f-11ee-96ff-ad179d629c05.jpg "2D Structure of [(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (5R)-5-hydroxy-2,5-dihydrofuran-3-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.29% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.85% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.03% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.66% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.52% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.31% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.63% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.19% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.21% | 96.09% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 81.65% | 95.55% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.34% | 97.28% |
| CHEMBL5028 | O14672 | ADAM10 | 80.88% | 97.50% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.51% | 93.65% |
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.
| Stevia mercedensis |
| PubChem | 162977544 |
| LOTUS | LTS0125150 |
| wikiData | Q105299788 |