methyl 2-(furan-3-yl)-6a,10b-dimethyl-4,9-dioxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate
| Internal ID | 38bba79d-af19-4bc0-885f-e3c6bd2798d8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl 2-(furan-3-yl)-6a,10b-dimethyl-4,9-dioxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate |
| SMILES (Canonical) | CC12CCC3C(=O)OC(CC3(C1CC(=O)C=C2C(=O)OC)C)C4=COC=C4 |
| SMILES (Isomeric) | CC12CCC3C(=O)OC(CC3(C1CC(=O)C=C2C(=O)OC)C)C4=COC=C4 |
| InChI | InChI=1S/C21H24O6/c1-20-6-4-14-19(24)27-16(12-5-7-26-11-12)10-21(14,2)17(20)9-13(22)8-15(20)18(23)25-3/h5,7-8,11,14,16-17H,4,6,9-10H2,1-3H3 |
| InChI Key | QHMGEKQGRQJZHR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 82.80 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of methyl 2-(furan-3-yl)-6a,10b-dimethyl-4,9-dioxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/da084210-86a3-11ee-8f22-a90e7d9b4765.jpg "2D Structure of methyl 2-(furan-3-yl)-6a,10b-dimethyl-4,9-dioxo-2,4a,5,6,10,10a-hexahydro-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 |
|---|---|---|---|---|---|
| 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 | 98.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.11% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.81% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.75% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.16% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.37% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.39% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.64% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.53% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.19% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.41% | 94.80% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.94% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.80% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.74% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.70% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.26% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.15% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.67% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.13% | 97.25% |
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 | 73813161 |
| LOTUS | LTS0205716 |
| wikiData | Q105221022 |