7-acetyloxy-1-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid
| Internal ID | 10a8bda0-0662-4da8-9ca8-7b4e3fd17574 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 7-acetyloxy-1-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O10/c1-11(24)32-15-10-14(21(30)31-4)23(3)8-6-13(19(27)28)22(2,18(23)17(15)26)7-5-12-9-16(25)33-20(12)29/h5,7,9,13-15,18,20,29H,6,8,10H2,1-4H3,(H,27,28) |
| InChI Key | JLLALLSXASKWMT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O10 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of 7-acetyloxy-1-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/55eb1520-8556-11ee-aa79-5f8f1468d51a.jpg "2D Structure of 7-acetyloxy-1-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid")
| 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 | 97.55% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.25% | 98.10% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.72% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.57% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.04% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.45% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.25% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.74% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.70% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.46% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.95% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.68% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.92% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.06% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.25% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 81.00% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.98% | 95.50% |
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.
| Salvia divinorum |
| PubChem | 163087303 |
| LOTUS | LTS0123325 |
| wikiData | Q105130853 |