methyl (1S,2R,7S,8S,9R)-8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-[(2R,3R,4S,5S,6R)-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 | 668d6d04-e5fc-4710-935a-7ebce975bfa8 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | methyl (1S,2R,7S,8S,9R)-8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-[(2R,3R,4S,5S,6R)-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/C27H36O13/c1-26(13-8-17(39-24(13)35)27(2)12(23(34)36-3)5-4-6-16(26)27)9-14(11-7-18(29)40-22(11)33)37-25-21(32)20(31)19(30)15(10-28)38-25/h5,7,13-17,19-22,25,28,30-33H,4,6,8-10H2,1-3H3/t13-,14?,15+,16-,17-,19+,20-,21+,22?,25+,26+,27-/m0/s1 |
| InChI Key | OXXLAQAXFVVCAB-LIBTZCGQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O13 |
| Molecular Weight | 568.60 g/mol |
| Exact Mass | 568.21559120 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of methyl (1S,2R,7S,8S,9R)-8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-[(2R,3R,4S,5S,6R)-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/2023/11/02cc4d10-85cd-11ee-90a3-1b34cc5669c8.jpg "2D Structure of methyl (1S,2R,7S,8S,9R)-8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-[(2R,3R,4S,5S,6R)-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 | 99.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.48% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.48% | 93.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.72% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.87% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.86% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.01% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.95% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.33% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.14% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.58% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.51% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.44% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.80% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.28% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.17% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.88% | 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.
| Tinospora crispa |
| PubChem | 101683480 |
| LOTUS | LTS0131236 |
| wikiData | Q105203026 |