(9-acetyloxy-4,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylpropanoate
| Internal ID | 396f247e-8a69-46db-ab61-0506729f91ac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | (9-acetyloxy-4,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylpropanoate |
| SMILES (Canonical) | CC1C2C(CC(C2(C(C3C(C1O)OC(=O)C3=C)OC(=O)C)C)O)OC(=O)C(C)C |
| SMILES (Isomeric) | CC1C2C(CC(C2(C(C3C(C1O)OC(=O)C3=C)OC(=O)C)C)O)OC(=O)C(C)C |
| InChI | InChI=1S/C21H30O8/c1-8(2)19(25)28-12-7-13(23)21(6)15(12)10(4)16(24)17-14(9(3)20(26)29-17)18(21)27-11(5)22/h8,10,12-18,23-24H,3,7H2,1-2,4-6H3 |
| InChI Key | XNKSZCMCQDNEJE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O8 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (9-acetyloxy-4,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/0df06c20-857d-11ee-965b-055982676145.jpg "2D Structure of (9-acetyloxy-4,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylpropanoate")
| 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 | 98.55% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.37% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.97% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.15% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.45% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.10% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.20% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.99% | 96.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.38% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.91% | 99.23% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.54% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.50% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.03% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.88% | 98.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.18% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.88% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.44% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.29% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.08% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.74% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.48% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.65% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.80% | 97.50% |
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.
| Gaillardia pulchella |
| Helenium argentinum |
| PubChem | 163026465 |
| LOTUS | LTS0041031 |
| wikiData | Q105331749 |