[(3aR,4R,6R,7E,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
| Internal ID | 77917e11-56fa-497b-bd33-1cc43255a2c3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aR,4R,6R,7E,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1=CC2C(C(CC(C=CC1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | CC1=C[C@@H]2[C@@H]([C@@H](C[C@@](/C=C/C1=O)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C19H24O6/c1-10(2)17(21)25-15-9-19(5,23)7-6-13(20)11(3)8-14-16(15)12(4)18(22)24-14/h6-8,10,14-16,23H,4,9H2,1-3,5H3/b7-6+,11-8?/t14-,15-,16+,19+/m1/s1 |
| InChI Key | DUQSSEQKLJQACA-IWLSLNTESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(3aR,4R,6R,7E,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c199d5d0-85ac-11ee-bea3-094020fe124c.jpg "2D Structure of [(3aR,4R,6R,7E,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.52% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.10% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.96% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.53% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.36% | 97.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.90% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.17% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.12% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.60% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.21% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.48% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.93% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.83% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.64% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.91% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.83% | 98.95% |
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 | 163189695 |
| LOTUS | LTS0217740 |
| wikiData | Q104989376 |