(8a-Hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate
| Internal ID | 85201732-f36b-4132-8c67-30fea043ec2a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (8a-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O6/c1-7-12(2)17(22)26-16-15-14(4)18(23)27-21(15,25-6)11-20(24)10-8-9-13(3)19(16,20)5/h12-13,16,24H,7-11H2,1-6H3 |
| InChI Key | UDVLOCQBYDZUGP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O6 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (8a-Hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f462ebe0-8644-11ee-adb4-4fd23e74ca4a.jpg "2D Structure of (8a-Hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 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 | 97.62% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.64% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.60% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.61% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.04% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.84% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.84% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.29% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.76% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.64% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.53% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.48% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.06% | 95.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.09% | 94.75% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.88% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.83% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.25% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.25% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.21% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.38% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.22% | 82.69% |
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.
| Ligularia sagitta |
| PubChem | 162961521 |
| LOTUS | LTS0209440 |
| wikiData | Q105270534 |