[(3aS,6aR,7R,8R,9R,9aS,9bR)-7,8-dihydroxy-3,6-dimethylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl (2R)-2-methylbutanoate
| Internal ID | 7205faff-3dd2-45fe-990c-c370fcff80ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(3aS,6aR,7R,8R,9R,9aS,9bR)-7,8-dihydroxy-3,6-dimethylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OCC1C2C(C(C1O)O)C(=C)CCC3C2OC(=O)C3=C |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)OC[C@H]1[C@@H]2[C@@H]([C@H]([C@@H]1O)O)C(=C)CC[C@@H]3[C@@H]2OC(=O)C3=C |
| InChI | InChI=1S/C20H28O6/c1-5-9(2)19(23)25-8-13-15-14(17(22)16(13)21)10(3)6-7-12-11(4)20(24)26-18(12)15/h9,12-18,21-22H,3-8H2,1-2H3/t9-,12+,13+,14+,15-,16-,17-,18+/m1/s1 |
| InChI Key | ADKOPKQXCWUNLB-QBLMOJJNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(3aS,6aR,7R,8R,9R,9aS,9bR)-7,8-dihydroxy-3,6-dimethylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c12a7580-85c8-11ee-940b-4feb88d33f6a.jpg "2D Structure of [(3aS,6aR,7R,8R,9R,9aS,9bR)-7,8-dihydroxy-3,6-dimethylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl (2R)-2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.29% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.74% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.34% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.48% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.37% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.22% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.64% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.97% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.60% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.28% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.68% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.15% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.59% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.33% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.41% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.04% | 95.89% |
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.
| Echinops spinosissimus subsp. neumayeri |
| PubChem | 163103325 |
| LOTUS | LTS0238170 |
| wikiData | Q104909642 |