[(3aS,4S,6S,10R,11S,11aR)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (E)-3-methylpent-2-enoate
| Internal ID | bb4f0bfa-ec03-42e3-bbb6-fa50c2bf45fa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aS,4S,6S,10R,11S,11aR)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (E)-3-methylpent-2-enoate |
| SMILES (Canonical) | CCC(=CC(=O)OC1C2C(C(C(=O)C(CCCC1(C)O)C)O)C(=C)C(=O)O2)C |
| SMILES (Isomeric) | CC/C(=C/C(=O)O[C@H]1[C@H]2[C@H]([C@@H](C(=O)[C@H](CCC[C@@]1(C)O)C)O)C(=C)C(=O)O2)/C |
| InChI | InChI=1S/C21H30O7/c1-6-11(2)10-14(22)27-19-18-15(13(4)20(25)28-18)17(24)16(23)12(3)8-7-9-21(19,5)26/h10,12,15,17-19,24,26H,4,6-9H2,1-3,5H3/b11-10+/t12-,15-,17-,18+,19-,21+/m0/s1 |
| InChI Key | JJRFUIJKQYVCSP-ZINQJNNUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O7 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [(3aS,4S,6S,10R,11S,11aR)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (E)-3-methylpent-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/854a8eb0-86ad-11ee-8f22-792beed01e92.jpg "2D Structure of [(3aS,4S,6S,10R,11S,11aR)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (E)-3-methylpent-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 | 98.38% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.20% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.97% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.23% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.76% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.20% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.98% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.61% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.53% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.39% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.22% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.00% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.53% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.61% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.56% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.92% | 91.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.85% | 95.50% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.48% | 83.57% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.95% | 97.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.84% | 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.
| Dittrichia viscosa |
| PubChem | 162927244 |
| LOTUS | LTS0159250 |
| wikiData | Q105129853 |