[(3aS,4R,5R,6E,9S,10E,11aR)-5-acetyloxy-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 06989d9c-5adf-49b9-9cfd-fb0ba74e54ca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aS,4R,5R,6E,9S,10E,11aR)-5-acetyloxy-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2C(C=C(C(CC=C(C1OC(=O)C)C)O)C)OC(=O)C2=C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1[C@@H]2[C@@H](/C=C(/[C@H](C/C=C(/[C@H]1OC(=O)C)\C)O)\C)OC(=O)C2=C |
| InChI | InChI=1S/C22H28O7/c1-7-11(2)21(25)29-20-18-14(5)22(26)28-17(18)10-13(4)16(24)9-8-12(3)19(20)27-15(6)23/h7-8,10,16-20,24H,5,9H2,1-4,6H3/b11-7-,12-8+,13-10+/t16-,17+,18-,19+,20+/m0/s1 |
| InChI Key | NFWWXOKMAAKPNX-GGNPVZBNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [(3aS,4R,5R,6E,9S,10E,11aR)-5-acetyloxy-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/65646aa0-85a8-11ee-b716-838e8b7575e5.jpg "2D Structure of [(3aS,4R,5R,6E,9S,10E,11aR)-5-acetyloxy-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.97% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.82% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.11% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.85% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.43% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.15% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.86% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.15% | 81.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.89% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.76% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.36% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.15% | 94.00% |
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.
| Balsamorhiza sagittata |
| Isodon lophanthoides |
| PubChem | 162992084 |
| LOTUS | LTS0152165 |
| wikiData | Q105366395 |