methyl 4-(2,3-dimethyloxirane-2-carbonyl)oxy-11-hydroxy-5-(2-methylbutoxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
| Internal ID | 4f877837-968d-41bc-a53b-d593f32942d3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | methyl 4-(2,3-dimethyloxirane-2-carbonyl)oxy-11-hydroxy-5-(2-methylbutoxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O9/c1-8-13(2)12-32-20-17(24(29)31-7)11-9-10-14(3)19(27)21-18(15(4)23(28)33-21)22(20)34-25(30)26(6)16(5)35-26/h11,13,16,18-22,27H,3-4,8-10,12H2,1-2,5-7H3 |
| InChI Key | MBMVKJBPOHNWKE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O9 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of methyl 4-(2,3-dimethyloxirane-2-carbonyl)oxy-11-hydroxy-5-(2-methylbutoxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6c07b2b0-8556-11ee-a7a0-f727762453d2.jpg "2D Structure of methyl 4-(2,3-dimethyloxirane-2-carbonyl)oxy-11-hydroxy-5-(2-methylbutoxy)-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.80% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.03% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.40% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.67% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.04% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.76% | 98.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.53% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.55% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.27% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.67% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.61% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.37% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.36% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.30% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.06% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.20% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.59% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.32% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.15% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.66% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.53% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.19% | 95.71% |
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.
| Tetragonotheca ludoviciana |
| PubChem | 162951256 |
| LOTUS | LTS0204925 |
| wikiData | Q105160850 |