(8-acetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) 3-methylbutanoate
| Internal ID | edc1c3bf-3862-408c-99fd-8549a40e5cb1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | (8-acetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) 3-methylbutanoate |
| SMILES (Canonical) | CC1=C2CCC(C2(C(C3C(C1)OC(=O)C3=C)OC(=O)CC(C)C)C)OC(=O)C |
| SMILES (Isomeric) | CC1=C2CCC(C2(C(C3C(C1)OC(=O)C3=C)OC(=O)CC(C)C)C)OC(=O)C |
| InChI | InChI=1S/C22H30O6/c1-11(2)9-18(24)28-20-19-13(4)21(25)27-16(19)10-12(3)15-7-8-17(22(15,20)6)26-14(5)23/h11,16-17,19-20H,4,7-10H2,1-3,5-6H3 |
| InChI Key | NIDWPWZFCXNRLD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of (8-acetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b5450610-85c8-11ee-9030-5553132e7945.jpg "2D Structure of (8-acetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl) 3-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.35% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.77% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.79% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.25% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.28% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.15% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.76% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.97% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.54% | 90.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.19% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.01% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.00% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.63% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.73% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.20% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.07% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.97% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.93% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.79% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.71% | 90.08% |
| CHEMBL5028 | O14672 | ADAM10 | 81.52% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.59% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.50% | 92.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.24% | 93.03% |
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.
| Wedelia grandiflora |
| PubChem | 162847327 |
| LOTUS | LTS0055381 |
| wikiData | Q105179766 |