[5,10-Dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
| Internal ID | 309bf0bf-01bb-4217-b8e3-d8e78ef3aac3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [5,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1CCC(=O)C(C(C2C(C(C1O)OC(=O)C(C)C)C(=C)C(=O)O2)OC(=O)C(C)C)(C)O |
| SMILES (Isomeric) | CC1CCC(=O)C(C(C2C(C(C1O)OC(=O)C(C)C)C(=C)C(=O)O2)OC(=O)C(C)C)(C)O |
| InChI | InChI=1S/C23H34O9/c1-10(2)20(26)30-17-15-13(6)22(28)31-18(15)19(32-21(27)11(3)4)23(7,29)14(24)9-8-12(5)16(17)25/h10-12,15-19,25,29H,6,8-9H2,1-5,7H3 |
| InChI Key | WTBKTSVQJQEIHA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O9 |
| Molecular Weight | 454.50 g/mol |
| Exact Mass | 454.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [5,10-Dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4bd4d440-842c-11ee-bc98-51bedae6542a.jpg "2D Structure of [5,10-Dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[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 | 97.78% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.66% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.03% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.61% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.20% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.21% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.48% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.81% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.70% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.61% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.21% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.22% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.15% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.83% | 95.89% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.72% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.32% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.31% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.27% | 97.14% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.82% | 92.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.54% | 100.00% |
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.
| Carpesium triste |
| PubChem | 73307131 |
| LOTUS | LTS0087076 |
| wikiData | Q105312366 |