[(4S,4aR,5R,8aR,9aR)-8a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
| Internal ID | fa344508-c3b8-414a-a7f7-8c30ead59715 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(4S,4aR,5R,8aR,9aR)-8a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2=C(C(=O)OC2CC3(C1(C(CCC3)C)C)O)C |
| SMILES (Isomeric) | CC=C(C)C(=O)O[C@H]1C2=C(C(=O)O[C@@H]2C[C@]3([C@@]1([C@@H](CCC3)C)C)O)C |
| InChI | InChI=1S/C20H28O5/c1-6-11(2)17(21)25-16-15-13(4)18(22)24-14(15)10-20(23)9-7-8-12(3)19(16,20)5/h6,12,14,16,23H,7-10H2,1-5H3/t12-,14-,16+,19-,20-/m1/s1 |
| InChI Key | UHYSOPNVICCGEQ-PPQTYKQMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of [(4S,4aR,5R,8aR,9aR)-8a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/56d748b0-8602-11ee-a1a4-09f2043e5b04.jpg "2D Structure of [(4S,4aR,5R,8aR,9aR)-8a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-4-yl] 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 | 95.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.40% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.66% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.73% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.83% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.59% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.46% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.24% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.78% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.03% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.83% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.93% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.41% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.11% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.78% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.15% | 95.89% |
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.
| Synotis erythropappa |
| PubChem | 163003209 |
| LOTUS | LTS0103048 |
| wikiData | Q105273169 |