[(3aR,4S,5aR,6R,8R,9aS,9bR)-6,8-dihydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate
| Internal ID | 98db6e3f-2944-411b-adb0-abea1c3caa62 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3aR,4S,5aR,6R,8R,9aS,9bR)-6,8-dihydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1CC2(C(CC(C(=C)C2C3C1C(=C)C(=O)O3)O)O)C |
| SMILES (Isomeric) | CC(C)C(=O)O[C@H]1C[C@]2([C@@H](C[C@H](C(=C)[C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)O)O)C |
| InChI | InChI=1S/C19H26O6/c1-8(2)17(22)24-12-7-19(5)13(21)6-11(20)9(3)15(19)16-14(12)10(4)18(23)25-16/h8,11-16,20-21H,3-4,6-7H2,1-2,5H3/t11-,12+,13-,14-,15-,16+,19+/m1/s1 |
| InChI Key | MJZRUYJMDZCXGT-DNDMEHIYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O6 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(3aR,4S,5aR,6R,8R,9aS,9bR)-6,8-dihydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ee4a1dd0-864b-11ee-8eab-65c5f7e6fd7d.jpg "2D Structure of [(3aR,4S,5aR,6R,8R,9aS,9bR)-6,8-dihydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.10% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.17% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.71% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.67% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.47% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.15% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.63% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.08% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.43% | 97.79% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.26% | 85.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.58% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.95% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.51% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.07% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.92% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.67% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.72% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.55% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.97% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.49% | 86.33% |
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.
| Chamaemelum fuscatum |
| PubChem | 163034009 |
| LOTUS | LTS0089373 |
| wikiData | Q105165778 |