methyl 9-acetyloxy-2-(2-hydroxy-5-oxo-2H-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 | 894b1d9f-00e2-4b67-9d41-a7899463ba32 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl 9-acetyloxy-2-(2-hydroxy-5-oxo-2H-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O10/c1-10(24)31-14-8-13(20(28)30-4)22(2)6-5-12-21(29)32-15(11-7-16(25)33-19(11)27)9-23(12,3)18(22)17(14)26/h7,12-15,18-19,27H,5-6,8-9H2,1-4H3 |
| InChI Key | ODUBJIUOBWNPLK-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) | 143.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of methyl 9-acetyloxy-2-(2-hydroxy-5-oxo-2H-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/2023/11/67bc3ce0-87f4-11ee-ad98-6f5215bf628d.jpg "2D Structure of methyl 9-acetyloxy-2-(2-hydroxy-5-oxo-2H-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 |
|---|---|---|---|---|---|
| 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 | 98.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.25% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 96.48% | 98.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.20% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.44% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.72% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.56% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.22% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.97% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.17% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.12% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.09% | 85.30% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.91% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.53% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.91% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.64% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.48% | 92.97% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.20% | 97.14% |
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 | 162960096 |
| LOTUS | LTS0237447 |
| wikiData | Q105190042 |