[(3S,3aR,4S,6E,10Z,11aR)-3,6,10-trimethyl-2,9-dioxo-3,3a,4,5,8,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
| Internal ID | a7610e19-b40f-4489-964a-d9fa1f4bd681 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3S,3aR,4S,6E,10Z,11aR)-3,6,10-trimethyl-2,9-dioxo-3,3a,4,5,8,11a-hexahydrocyclodeca[b]furan-4-yl] acetate |
| SMILES (Canonical) | CC1C2C(CC(=CCC(=O)C(=CC2OC1=O)C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2[C@H](C/C(=C/CC(=O)/C(=C\[C@H]2OC1=O)/C)/C)OC(=O)C |
| InChI | InChI=1S/C17H22O5/c1-9-5-6-13(19)10(2)8-15-16(11(3)17(20)22-15)14(7-9)21-12(4)18/h5,8,11,14-16H,6-7H2,1-4H3/b9-5+,10-8-/t11-,14-,15+,16+/m0/s1 |
| InChI Key | ZVKWUOHTNNPKJA-AUUCLRFISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H22O5 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,4S,6E,10Z,11aR)-3,6,10-trimethyl-2,9-dioxo-3,3a,4,5,8,11a-hexahydrocyclodeca[b]furan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/df7d0f20-857e-11ee-b6b0-f782ef5f4cf4.jpg "2D Structure of [(3S,3aR,4S,6E,10Z,11aR)-3,6,10-trimethyl-2,9-dioxo-3,3a,4,5,8,11a-hexahydrocyclodeca[b]furan-4-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.61% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.58% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.23% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.86% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.12% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.85% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.58% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.43% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.62% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.84% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.04% | 99.23% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.65% | 86.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.45% | 90.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.26% | 93.04% |
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.
| Artemisia cana |
| PubChem | 162945261 |
| LOTUS | LTS0095861 |
| wikiData | Q105384365 |