[(1S,2R,4R,5S,7E,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-5-yl] (2R)-2-methylbutanoate
| Internal ID | e00015da-a6aa-4dc6-8933-82b7d93a34d8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(1S,2R,4R,5S,7E,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-5-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC=C(CCC2C(C3C1(O3)C)OC(=O)C2=C)C |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]1C/C=C(/CC[C@@H]2[C@@H]([C@@H]3[C@@]1(O3)C)OC(=O)C2=C)\C |
| InChI | InChI=1S/C20H28O5/c1-6-12(3)18(21)23-15-10-8-11(2)7-9-14-13(4)19(22)24-16(14)17-20(15,5)25-17/h8,12,14-17H,4,6-7,9-10H2,1-3,5H3/b11-8+/t12-,14+,15+,16+,17-,20-/m1/s1 |
| InChI Key | QPBIVEZQZLZRFV-FJSJVJHUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4R,5S,7E,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-5-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/23883e90-843d-11ee-ab04-6dbfb800442d.jpg "2D Structure of [(1S,2R,4R,5S,7E,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-5-yl] (2R)-2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.10% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.88% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.79% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.51% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.60% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.11% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.33% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.29% | 96.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.07% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.66% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.74% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.61% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.49% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.13% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.01% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.37% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.25% | 96.00% |
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.
| Schistostephium crataegifolium |
| PubChem | 162846604 |
| LOTUS | LTS0126389 |
| wikiData | Q105225284 |