[(3aS,8S,9aR,9bS)-8-acetyloxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetate
| Internal ID | 82ee2636-14c5-44fe-8618-faaadcd6c872 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(3aS,8S,9aR,9bS)-8-acetyloxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1=C2CC(C(=C)C2C3C(CC1)C(=C)C(=O)O3)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OCC1=C2C[C@@H](C(=C)[C@@H]2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)OC(=O)C |
| InChI | InChI=1S/C19H22O6/c1-9-14-6-5-13(8-23-11(3)20)15-7-16(24-12(4)21)10(2)17(15)18(14)25-19(9)22/h14,16-18H,1-2,5-8H2,3-4H3/t14-,16-,17-,18-/m0/s1 |
| InChI Key | BRBKGYDAQMCZSA-DKIMLUQUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H22O6 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(3aS,8S,9aR,9bS)-8-acetyloxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d441bf30-8846-11ee-a553-93f3cc27f717.jpg "2D Structure of [(3aS,8S,9aR,9bS)-8-acetyloxy-3,9-dimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.00% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.20% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.20% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.30% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.66% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.68% | 99.17% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.88% | 86.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.24% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.74% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.23% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.04% | 89.00% |
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.
| Rhodanthe moschata |
| PubChem | 163039688 |
| LOTUS | LTS0074335 |
| wikiData | Q104944703 |