[(3S,3aR,5aR,6R,9aS,9bS)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-3-yl] (Z)-2-methylbut-2-enoate
| Internal ID | e54b6bf2-2561-45c5-bef9-8e2ff0c8650e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3S,3aR,5aR,6R,9aS,9bS)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-3-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1(C2CCC3(C(CC=C(C3C2OC1=O)C)OC(=O)C)C)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@]1([C@@H]2CC[C@]3([C@@H](CC=C([C@@H]3[C@@H]2OC1=O)C)OC(=O)C)C)C |
| InChI | InChI=1S/C22H30O6/c1-7-12(2)19(24)28-22(6)15-10-11-21(5)16(26-14(4)23)9-8-13(3)17(21)18(15)27-20(22)25/h7-8,15-18H,9-11H2,1-6H3/b12-7-/t15-,16-,17-,18-,21+,22+/m1/s1 |
| InChI Key | TURJFYBHQNTMCA-HCLFBCSZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,5aR,6R,9aS,9bS)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-3-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/7241b1c0-853f-11ee-a436-a7439beb3e70.jpg "2D Structure of [(3S,3aR,5aR,6R,9aS,9bS)-6-acetyloxy-3,5a,9-trimethyl-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-3-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 | 96.03% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.45% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.27% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.17% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.89% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.71% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.45% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.52% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.48% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.97% | 85.30% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.86% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.69% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.51% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.58% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.48% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.44% | 91.07% |
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.
| Daucus decipiens |
| PubChem | 101927619 |
| LOTUS | LTS0036149 |
| wikiData | Q105264966 |