Methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.02,7]dodec-3-ene-3-carboxylate
| Internal ID | d6865c53-ba7b-4edd-9264-68861cf00392 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.02,7]dodec-3-ene-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O15/c1-27(13-9-16(42-23(13)36)28(2)12(22(35)38-3)7-6-8-15(27)28)10-17(29(37)21(34)25(39-4)44-26(29)40-5)43-24-20(33)19(32)18(31)14(11-30)41-24/h7,13-21,24-26,30-34,37H,6,8-11H2,1-5H3 |
| InChI Key | XHMGAAVQKICAHK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O15 |
| Molecular Weight | 632.60 g/mol |
| Exact Mass | 632.26802069 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of Methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.02,7]dodec-3-ene-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e921a170-8423-11ee-9063-7f0ee92d6255.jpg "2D Structure of Methyl 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.02,7]dodec-3-ene-3-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 | 99.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.55% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.04% | 93.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.52% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.30% | 92.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.63% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.47% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.29% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.12% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.95% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.70% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.46% | 96.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.38% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.16% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.59% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.83% | 92.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.29% | 91.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.25% | 96.47% |
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.
| Tinospora crispa |
| PubChem | 162924711 |
| LOTUS | LTS0123979 |
| wikiData | Q105328181 |