(E)-N-[(3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,4S,5S)-5-(2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-13-methylpentadec-2-enamide
| Internal ID | 6f85bfae-894c-4fd0-8365-bf48e8e77ba8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines |
| IUPAC Name | (E)-N-[(3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,4S,5S)-5-(2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-13-methylpentadec-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H65N3O16/c1-4-20(2)14-12-10-8-6-5-7-9-11-13-15-26(47)42-29-33(52)30(49)24(56-40(29)59-39-28(41-21(3)45)32(51)31(50)25(19-44)57-39)18-23(46)37-35(54)34(53)36(58-37)22-16-17-27(48)43-38(22)55/h13,15-17,20,22-25,28-37,39-40,44,46,49-54H,4-12,14,18-19H2,1-3H3,(H,41,45)(H,42,47)(H,43,48,55)/b15-13+/t20?,22?,23-,24-,25-,28-,29-,30+,31-,32-,33-,34+,35?,36+,37-,39-,40?/m1/s1 |
| InChI Key | WNMSUQHHOLTSHH-FIFUAEROSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H65N3O16 |
| Molecular Weight | 844.00 g/mol |
| Exact Mass | 843.43648299 g/mol |
| Topological Polar Surface Area (TPSA) | 303.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (E)-N-[(3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,4S,5S)-5-(2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-13-methylpentadec-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/d472b4f0-85a1-11ee-86c2-25e22c6e9b77.jpg "2D Structure of (E)-N-[(3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,4S,5S)-5-(2,6-dioxo-3H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-13-methylpentadec-2-enamide")
| 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 | 99.52% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.23% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.03% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.64% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.95% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.57% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.47% | 94.75% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.27% | 94.66% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.84% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.10% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.88% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.60% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.60% | 90.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.39% | 97.29% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.15% | 94.62% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.45% | 95.71% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.25% | 89.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.31% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.41% | 94.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.25% | 98.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.16% | 96.90% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.04% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.03% | 92.88% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.81% | 98.59% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.47% | 96.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.44% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.70% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.57% | 95.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.22% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.10% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.01% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.92% | 89.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.34% | 99.23% |
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.
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| There are no matching plants. |
| PubChem | 163114963 |
| LOTUS | LTS0093646 |
| wikiData | Q105309169 |