[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S,3R)-2-amino-3-hydroxybutanoate
| Internal ID | 75ea0ece-2d34-4642-bc14-0758e2fd5854 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S,3R)-2-amino-3-hydroxybutanoate |
| SMILES (Canonical) | CC(C(C(=O)OC1C(C(C(OC1OC2(C(C(C(O2)CO)O)O)CO)CO)O)O)N)O |
| SMILES (Isomeric) | C[C@H]([C@@H](C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)CO)O)O)N)O |
| InChI | InChI=1S/C16H29NO13/c1-5(21)8(17)14(26)28-12-11(24)9(22)6(2-18)27-15(12)30-16(4-20)13(25)10(23)7(3-19)29-16/h5-13,15,18-25H,2-4,17H2,1H3/t5-,6-,7-,8+,9-,10-,11+,12-,13+,15-,16+/m1/s1 |
| InChI Key | FEAICZQYKVFKRP-UTYDTBOSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H29NO13 |
| Molecular Weight | 443.40 g/mol |
| Exact Mass | 443.16388998 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | -4.30 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S,3R)-2-amino-3-hydroxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/85412320-849d-11ee-9d69-99940f9d3747.jpg "2D Structure of [(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2S,3R)-2-amino-3-hydroxybutanoate")
| 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 | 98.61% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.03% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.90% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.90% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.89% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.33% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.76% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.32% | 98.95% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.34% | 82.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.90% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.80% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.79% | 96.21% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.57% | 86.92% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.42% | 90.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.73% | 98.05% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.10% | 94.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.51% | 97.88% |
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.
| Ipomoea batatas |
| PubChem | 11843274 |
| LOTUS | LTS0138150 |
| wikiData | Q104993894 |