[(3aS,6aR,7R,8R,9R,9aS,9bR)-8-acetyloxy-7-hydroxy-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 | 3d20bde8-6835-4b38-903b-51636b8b05fb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(3aS,6aR,7R,8R,9R,9aS,9bR)-8-acetyloxy-7-hydroxy-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(C1OC(=O)C)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]1OC(=O)C)O)C(=C)CC[C@@H]3[C@@H]2OC(=O)C3=C |
| InChI | InChI=1S/C22H30O7/c1-6-10(2)21(25)27-9-15-17-16(18(24)20(15)28-13(5)23)11(3)7-8-14-12(4)22(26)29-19(14)17/h10,14-20,24H,3-4,6-9H2,1-2,5H3/t10-,14+,15+,16+,17-,18-,19+,20-/m1/s1 |
| InChI Key | VNJNELHGWJUJCI-NQQAZDCUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O7 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of [(3aS,6aR,7R,8R,9R,9aS,9bR)-8-acetyloxy-7-hydroxy-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/2023/11/1df49f40-84fb-11ee-bccc-73be9d80aea3.jpg "2D Structure of [(3aS,6aR,7R,8R,9R,9aS,9bR)-8-acetyloxy-7-hydroxy-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 | 97.37% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.80% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.68% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.34% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.91% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.29% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.63% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.41% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.85% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.73% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.16% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.67% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.45% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.04% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.81% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.71% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.60% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.69% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.33% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.15% | 100.00% |
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 | 163106318 |
| LOTUS | LTS0117586 |
| wikiData | Q105289670 |