[(3aR,4aS,7S,8S,8aR,9aR)-7-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl] (2R)-2-methylbutanoate
| Internal ID | ef1f154e-0d3f-433f-8225-d02aed3e9884 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3aR,4aS,7S,8S,8aR,9aR)-7-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(C=C(C2C1(CC3C(C2)C(=C)C(=O)O3)C)C)O |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@@H]1[C@H](C=C([C@H]2[C@]1(C[C@@H]3[C@H](C2)C(=C)C(=O)O3)C)C)O |
| InChI | InChI=1S/C20H28O5/c1-6-10(2)18(22)25-17-15(21)7-11(3)14-8-13-12(4)19(23)24-16(13)9-20(14,17)5/h7,10,13-17,21H,4,6,8-9H2,1-3,5H3/t10-,13-,14+,15+,16-,17-,20-/m1/s1 |
| InChI Key | PVWIUPXWXVHYTM-UWEFMTHCSA-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 [(3aR,4aS,7S,8S,8aR,9aR)-7-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/cdba8230-864e-11ee-8b64-49935cc5967d.jpg "2D Structure of [(3aR,4aS,7S,8S,8aR,9aR)-7-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl] (2R)-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.90% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.95% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.20% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.53% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.25% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.52% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.72% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.57% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.95% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.51% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.37% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.23% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.52% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.22% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.86% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.77% | 93.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.06% | 91.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.96% | 94.00% |
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.
| Wunderlichia mirabilis |
| PubChem | 162998281 |
| LOTUS | LTS0014791 |
| wikiData | Q105215647 |