[(3aS,6aR,8S,9R,9aR,9bR)-8-acetyloxy-3,6-dimethylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl acetate
| Internal ID | 57c0823c-ce8c-4337-abab-1ff96763b373 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(3aS,6aR,8S,9R,9aR,9bR)-8-acetyloxy-3,6-dimethylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(CC2C1C3C(CCC2=C)C(=C)C(=O)O3)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3)OC(=O)C |
| InChI | InChI=1S/C19H24O6/c1-9-5-6-13-10(2)19(22)25-18(13)17-14(9)7-16(24-12(4)21)15(17)8-23-11(3)20/h13-18H,1-2,5-8H2,3-4H3/t13-,14-,15+,16-,17+,18-/m0/s1 |
| InChI Key | ZDLGBDAERSQVPY-SOMFZHDCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [(3aS,6aR,8S,9R,9aR,9bR)-8-acetyloxy-3,6-dimethylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1cd149a0-87d7-11ee-8627-19ff87b16ccb.jpg "2D Structure of [(3aS,6aR,8S,9R,9aR,9bR)-8-acetyloxy-3,6-dimethylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.65% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.66% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.62% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.24% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.63% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.46% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.92% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.86% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.56% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.53% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.30% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.36% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.03% | 95.93% |
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 | 12151094 |
| LOTUS | LTS0075497 |
| wikiData | Q105372367 |