(6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate
| Internal ID | 85e82317-27ea-485c-a553-19ed3bc8181a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1CC(C2CC(=O)C(C2C3C1C(=C)C(=O)O3)(C)O)(C)O |
| SMILES (Isomeric) | CC(C)C(=O)OC1CC(C2CC(=O)C(C2C3C1C(=C)C(=O)O3)(C)O)(C)O |
| InChI | InChI=1S/C19H26O7/c1-8(2)16(21)25-11-7-18(4,23)10-6-12(20)19(5,24)14(10)15-13(11)9(3)17(22)26-15/h8,10-11,13-15,23-24H,3,6-7H2,1-2,4-5H3 |
| InChI Key | DKHQGANNIBTMQA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H26O7 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b2f07e20-8485-11ee-8d2c-a71649f5671b.jpg "2D Structure of (6,9-dihydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-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 | 95.80% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.40% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.57% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.47% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.55% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.04% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.92% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.30% | 98.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.21% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.24% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.06% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.00% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.40% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.95% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.72% | 95.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.71% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.48% | 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.
| Tithonia diversifolia |
| PubChem | 72975489 |
| LOTUS | LTS0093126 |
| wikiData | Q104983292 |