[(1R,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroperoxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
| Internal ID | ca9d75ab-937a-41aa-9bc0-56155b63fed5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | [(1R,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroperoxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O8/c1-12-21(6,28-12)18(25)27-17-8-9-20(5)11-15(24)14(19(3,4)30-26)10-16(20)22(17,7)29-13(2)23/h10,12,16-17,26H,8-9,11H2,1-7H3/t12-,16-,17-,20-,21+,22-/m1/s1 |
| InChI Key | UHZJQAALVOEDBZ-AUTICDLYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O8 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroperoxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/489b38f0-844f-11ee-afc9-35d3847155bb.jpg "2D Structure of [(1R,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroperoxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate")
| 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 | 99.11% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.72% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.63% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.32% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.16% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.88% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.90% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.72% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.54% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.50% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.07% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.68% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.52% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.43% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.41% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.42% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.27% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.30% | 91.19% |
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.
| Pluchea arguta |
| PubChem | 162996835 |
| LOTUS | LTS0168603 |
| wikiData | Q105273193 |