N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-acetamido-4-hydroxy-6-[[4-hydroxy-6-(hydroxymethyl)-2-methylimino-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
| Internal ID | 1c38bd81-7447-4928-8379-363a067dce3e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines |
| IUPAC Name | N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-acetamido-4-hydroxy-6-[[4-hydroxy-6-(hydroxymethyl)-2-methylimino-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H40N4O14/c1-7(32)26-13-16(35)15(34)10(5-30)38-22(13)41-21-11(6-31)39-23(14(18(21)37)27-8(2)33)40-20-9(4-29)19-12(17(20)36)28-24(25-3)42-19/h9-23,29-31,34-37H,4-6H2,1-3H3,(H,25,28)(H,26,32)(H,27,33)/t9?,10-,11-,12?,13-,14-,15-,16+,17?,18+,19?,20?,21-,22+,23+/m1/s1 |
| InChI Key | NYHHTEVXEUTBMH-BRJBDNTPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H40N4O14 |
| Molecular Weight | 608.60 g/mol |
| Exact Mass | 608.25410196 g/mol |
| Topological Polar Surface Area (TPSA) | 270.00 Ų |
| XlogP | -5.60 |
| There are no found synonyms. |
![2D Structure of N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-acetamido-4-hydroxy-6-[[4-hydroxy-6-(hydroxymethyl)-2-methylimino-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/00c98f80-86f2-11ee-9afb-39ad3fb80a73.jpg "2D Structure of N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-acetamido-4-hydroxy-6-[[4-hydroxy-6-(hydroxymethyl)-2-methylimino-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-5-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.97% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.69% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.08% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.70% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.62% | 89.34% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.52% | 96.61% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.48% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.43% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.25% | 95.58% |
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 | 136015346 |
| LOTUS | LTS0050157 |
| wikiData | Q104401979 |