[(3aS,5R,5aS,6S,8R,8aS,9R,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate
| Internal ID | c5566fa4-c373-48d3-a031-2259fbb7ae62 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | [(3aS,5R,5aS,6S,8R,8aS,9R,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O7/c1-7-10(2)20(25)29-15-9-16(24)22(6)18(15)11(3)8-14-17(12(4)21(26)28-14)19(22)27-13(5)23/h7,11,14-19,24H,4,8-9H2,1-3,5-6H3/b10-7+/t11-,14+,15+,16-,17-,18-,19-,22-/m1/s1 |
| InChI Key | NJDFPCACHUFOEV-HOANEYFOSA-N |
| Popularity | 2 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 | 3.10 |
| There are no found synonyms. |
![2D Structure of [(3aS,5R,5aS,6S,8R,8aS,9R,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/4d0b7bd0-85fb-11ee-9f06-eb22844b2a0a.jpg "2D Structure of [(3aS,5R,5aS,6S,8R,8aS,9R,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.66% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.60% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.65% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.66% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.50% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.95% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.15% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.24% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.81% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.74% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.02% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.77% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.58% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.54% | 93.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.99% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.69% | 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.
| Helenium radiatum |
| PubChem | 163195052 |
| LOTUS | LTS0217389 |
| wikiData | Q105180092 |