[(3aR,4R,6E,10Z,11aR)-6,10-dimethyl-3-methylidene-2,9-dioxo-4,5,8,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate
| Internal ID | 29c29da5-da99-473e-9365-6f41778be098 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aR,4R,6E,10Z,11aR)-6,10-dimethyl-3-methylidene-2,9-dioxo-4,5,8,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate |
| SMILES (Canonical) | CC=C(COC(=O)C)C(=O)OC1CC(=CCC(=O)C(=CC2C1C(=C)C(=O)O2)C)C |
| SMILES (Isomeric) | C/C=C(\COC(=O)C)/C(=O)O[C@@H]1C/C(=C/CC(=O)/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C |
| InChI | InChI=1S/C22H26O7/c1-6-16(11-27-15(5)23)22(26)29-18-9-12(2)7-8-17(24)13(3)10-19-20(18)14(4)21(25)28-19/h6-7,10,18-20H,4,8-9,11H2,1-3,5H3/b12-7+,13-10-,16-6+/t18-,19-,20-/m1/s1 |
| InChI Key | DWLXQCYSLIFIPS-OWBCCICDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H26O7 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [(3aR,4R,6E,10Z,11aR)-6,10-dimethyl-3-methylidene-2,9-dioxo-4,5,8,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/0f45ff30-86dd-11ee-98d9-3b3f28841c0c.jpg "2D Structure of [(3aR,4R,6E,10Z,11aR)-6,10-dimethyl-3-methylidene-2,9-dioxo-4,5,8,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)but-2-enoate")
| 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 | 95.99% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.96% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.53% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.35% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.66% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.15% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.90% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.89% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.67% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.36% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.57% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.22% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.93% | 97.21% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.05% | 97.33% |
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.
| Stevia jujuyensis |
| PubChem | 162845734 |
| LOTUS | LTS0202197 |
| wikiData | Q104990609 |