[(3aS,6Z,9S,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
| Internal ID | 31bea630-83f6-40ed-8eea-d5b38fa56a15 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aS,6Z,9S,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate |
| SMILES (Canonical) | CC1=CCC(C(=CC2C(CC1)C(=C)C(=O)O2)C)OC(=O)C |
| SMILES (Isomeric) | C/C/1=C/C[C@@H](/C(=C\[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C)OC(=O)C |
| InChI | InChI=1S/C17H22O4/c1-10-5-7-14-12(3)17(19)21-16(14)9-11(2)15(8-6-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6-,11-9-/t14-,15-,16+/m0/s1 |
| InChI Key | XENYZNVJFQEFDC-ABZLBRGFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O4 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 1.60 |
| (3As,6e,9s,10e,11ar)-9-acetoxy-3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylenecyclodeca[b]furan-2(3H)-one |
![2D Structure of [(3aS,6Z,9S,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/34d40fd0-85dc-11ee-9c0d-534b717ba1d4.jpg "2D Structure of [(3aS,6Z,9S,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate")
| 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 | 96.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.35% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.06% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.32% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.08% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.92% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.19% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.89% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.69% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.57% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.97% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.35% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.25% | 97.09% |
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.
| Argyranthemum adauctum |
| Artemisia douglasiana |
| Artemisia rutifolia |
| Grosvenoria rimbachii |
| Kaunia arbuscularis |
| PubChem | 90472503 |
| LOTUS | LTS0150111 |
| wikiData | Q104398787 |