(7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylpropanoate
| Internal ID | 0b23457a-456a-4bef-972c-c5779b63988e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O8/c1-8(2)19(24)29-18-16(23)14-10(4)20(25)28-17(14)13-9(3)7-12(27-11(5)22)15(13)21(18,6)26/h7-8,12-18,23,26H,4H2,1-3,5-6H3 |
| InChI Key | SNDQMVKMRFXZNM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H28O8 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c36793b0-8619-11ee-9f66-c1666316cde8.jpg "2D Structure of (7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.47% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.81% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.88% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.38% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.12% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.66% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.88% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.58% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.43% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.26% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.97% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.78% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.06% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.56% | 95.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.13% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.23% | 94.00% |
| PubChem | 163071378 |
| LOTUS | LTS0212009 |
| wikiData | Q105256356 |