[(3S,3aR,5aS,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-3-yl] (Z)-2-methylbut-2-enoate
| Internal ID | a293b0f2-1eb6-4b73-8d08-aaeb1c688ad2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3S,3aR,5aS,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-3-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1(C2CCC3(C(C2OC1=O)C(C=CC3=O)(C)O)C)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@]1([C@@H]2CC[C@]3([C@H]([C@@H]2OC1=O)[C@](C=CC3=O)(C)O)C)C |
| InChI | InChI=1S/C20H26O6/c1-6-11(2)16(22)26-20(5)12-7-9-18(3)13(21)8-10-19(4,24)15(18)14(12)25-17(20)23/h6,8,10,12,14-15,24H,7,9H2,1-5H3/b11-6-/t12-,14-,15+,18-,19-,20+/m1/s1 |
| InChI Key | RQPDOHFQRIVDLC-HYJWBNTLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,5aS,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-3-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/1a1a0aa0-8596-11ee-b11c-0938a9657cdc.jpg "2D Structure of [(3S,3aR,5aS,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-2,6-dioxo-4,5,9a,9b-tetrahydro-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.88% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.30% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.84% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.37% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.36% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.23% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.04% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.95% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.51% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.93% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.36% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.27% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.98% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.88% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.73% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.14% | 91.19% |
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 | 101713153 |
| LOTUS | LTS0229039 |
| wikiData | Q105243492 |