methyl 10-acetyloxy-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 | 7b68a07d-c7dd-4e5e-943e-bdedacfb3fbe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl 10-acetyloxy-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) | CC(=O)OC1C2C(CCC3C2(CC(OC3=O)C4=COC=C4)C)(C(=CC1=O)C(=O)OC)C |
| SMILES (Isomeric) | CC(=O)OC1C2C(CCC3C2(CC(OC3=O)C4=COC=C4)C)(C(=CC1=O)C(=O)OC)C |
| InChI | InChI=1S/C23H26O8/c1-12(24)30-18-16(25)9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(18)22/h6,8-9,11,14,17-19H,5,7,10H2,1-4H3 |
| InChI Key | KLIYEWBCXJFOSK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O8 |
| Molecular Weight | 430.40 g/mol |
| Exact Mass | 430.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of methyl 10-acetyloxy-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/d4dfa440-8295-11ee-bab1-9f84a9204e49.jpg "2D Structure of methyl 10-acetyloxy-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 | 98.85% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.06% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.22% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.91% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.15% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.54% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.40% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.21% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.16% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.53% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.62% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.47% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.01% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.87% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.51% | 94.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.70% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.05% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.00% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.12% | 92.50% |
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 | 74327193 |
| LOTUS | LTS0123452 |
| wikiData | Q105142648 |