methyl (2S,4aS,6aR,7R,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
| Internal ID | 945e1383-5b61-456e-80a3-2e5df441a875 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl (2S,4aS,6aR,7R,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate |
| SMILES (Canonical) | CC12CCC3C(=O)OC(CC3(C1C(=O)CCC2C(=O)OC)C)C4=COC=C4 |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3C(=O)O[C@@H](C[C@@]3([C@H]1C(=O)CC[C@H]2C(=O)OC)C)C4=COC=C4 |
| InChI | InChI=1S/C21H26O6/c1-20-8-6-14-19(24)27-16(12-7-9-26-11-12)10-21(14,2)17(20)15(22)5-4-13(20)18(23)25-3/h7,9,11,13-14,16-17H,4-6,8,10H2,1-3H3/t13-,14+,16-,17-,20-,21-/m0/s1 |
| InChI Key | DWBSPRNBPGOZCH-DYZLRIPNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O6 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 82.80 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of methyl (2S,4aS,6aR,7R,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/8416f960-876e-11ee-949d-1ff884e0ae32.jpg "2D Structure of methyl (2S,4aS,6aR,7R,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL237 | P41145 | Kappa opioid receptor |
51.6 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.02% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.61% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.03% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.51% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.25% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.79% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.07% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.27% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.08% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.61% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.44% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.98% | 94.33% |
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.
| Salvia divinorum |
| PubChem | 11552519 |
| LOTUS | LTS0235214 |
| wikiData | Q104990475 |