[(3S,3aR,4S,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate
| Internal ID | 68b291a0-6723-4ff9-b15f-55685607ad49 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3S,3aR,4S,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O6/c1-9(2)16(21)24-12-8-18(5)13(20)7-6-10(3)19(18,23)15-14(12)11(4)17(22)25-15/h9,11-15,20,23H,3,6-8H2,1-2,4-5H3/t11-,12-,13+,14+,15-,18-,19-/m0/s1 |
| InChI Key | OMGBWNREQPGSKP-PGGXUPQSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H28O6 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,4S,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/5faf15c0-8630-11ee-be93-1b12d8c785d0.jpg "2D Structure of [(3S,3aR,4S,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.31% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.75% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.45% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.15% | 96.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.99% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.23% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.19% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.02% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.97% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.40% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.30% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.13% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.75% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.51% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.24% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.94% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.24% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.03% | 97.14% |
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.
| Artemisia pontica |
| PubChem | 15275721 |
| LOTUS | LTS0120881 |
| wikiData | Q105194320 |