[(4S,4aR,5S,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] acetate
| Internal ID | e6b1fc64-8fbb-4bae-afd7-dfa924395aec |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(4S,4aR,5S,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] acetate |
| SMILES (Canonical) | CC1CCCC2C1(C(C3=C(C(=O)OC3(C2)O)C)OC(=O)C)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@H]2[C@@]1([C@@H](C3=C(C(=O)O[C@]3(C2)O)C)OC(=O)C)C |
| InChI | InChI=1S/C17H24O5/c1-9-6-5-7-12-8-17(20)13(10(2)15(19)22-17)14(16(9,12)4)21-11(3)18/h9,12,14,20H,5-8H2,1-4H3/t9-,12+,14+,16+,17-/m0/s1 |
| InChI Key | YRYLPGBBQAUIFV-BVHBLFFMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of [(4S,4aR,5S,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/218a2cb0-8631-11ee-a190-e9c842ce0da8.jpg "2D Structure of [(4S,4aR,5S,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] acetate")
| 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 | 96.56% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.54% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.99% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.51% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.85% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.67% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.45% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.05% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.05% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.95% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.02% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.81% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.70% | 93.03% |
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 muliensis |
| PubChem | 102384818 |
| LOTUS | LTS0251591 |
| wikiData | Q105353280 |