[(3aR,6S,8aR,9aR)-5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate
| Internal ID | 29699a3b-4498-4b79-8cac-3619ce614ac8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3aR,6S,8aR,9aR)-5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate |
| SMILES (Canonical) | CC1=C2CC3C(CC2(CCC1OC(=O)C=C(C)C)C)OC(=O)C3=C |
| SMILES (Isomeric) | CC1=C2C[C@H]3[C@@H](C[C@]2(CC[C@@H]1OC(=O)C=C(C)C)C)OC(=O)C3=C |
| InChI | InChI=1S/C20H26O4/c1-11(2)8-18(21)23-16-6-7-20(5)10-17-14(9-15(20)13(16)4)12(3)19(22)24-17/h8,14,16-17H,3,6-7,9-10H2,1-2,4-5H3/t14-,16+,17-,20-/m1/s1 |
| InChI Key | ZUKZBBNAMXPIEJ-XNWPKKHHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O4 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(3aR,6S,8aR,9aR)-5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/39a58d20-867e-11ee-83c9-2bb193d2c5e9.jpg "2D Structure of [(3aR,6S,8aR,9aR)-5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-6-yl] 3-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 | 96.36% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.47% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.47% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.47% | 93.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.90% | 97.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.76% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.20% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.97% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.88% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.71% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.20% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.08% | 98.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.93% | 85.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.21% | 91.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.44% | 93.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.98% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.22% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.53% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.11% | 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.
| Zinnia elegans |
| PubChem | 162941061 |
| LOTUS | LTS0213653 |
| wikiData | Q105383768 |