5-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[4-hydroxy-5-methoxy-3-methyl-4-[1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid
| Internal ID | b76d4e8a-5d68-44c4-b3a2-e489503f5702 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 5-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[4-hydroxy-5-methoxy-3-methyl-4-[1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H41NO16/c1-10(2)25(37)43-12(4)28(39)11(3)26(42-9-16(28)40-6)45-21-19(32)15(8-41-13(5)30)44-23(20(21)33)27(38)7-14(31)18(29)17(22(27)34)24(35)36/h10-12,15-16,19-21,23,26,32-33,38-39H,7-9,29H2,1-6H3,(H,35,36) |
| InChI Key | IGIGICMEZXMCNM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H41NO16 |
| Molecular Weight | 647.60 g/mol |
| Exact Mass | 647.24253422 g/mol |
| Topological Polar Surface Area (TPSA) | 268.00 Ų |
| XlogP | -1.30 |
| There are no found synonyms. |
![2D Structure of 5-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[4-hydroxy-5-methoxy-3-methyl-4-[1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/527021d0-8712-11ee-af25-a7d9bea9142f.jpg "2D Structure of 5-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[4-hydroxy-5-methoxy-3-methyl-4-[1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohexene-1-carboxylic acid")
| 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 | 98.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.63% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.12% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.03% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.40% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.32% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.74% | 96.77% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.56% | 95.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.13% | 93.04% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.11% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.78% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.78% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.57% | 95.93% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.31% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.25% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.19% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.15% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 85.04% | 97.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.98% | 94.42% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.98% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.74% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.77% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.60% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.25% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.03% | 89.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.77% | 90.17% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.08% | 92.78% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.46% | 94.80% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 81.15% | 95.48% |
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.
| There are no matching plants. |
| PubChem | 126792 |
| LOTUS | LTS0081471 |
| wikiData | Q82884415 |