[4,5-Dihydroxy-2-[[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl] 3,4,5,6-tetrahydroxyoxane-2-carboxylate
| Internal ID | 66ec87da-8e7c-4fc7-ae08-3405cb1fc20f |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [4,5-dihydroxy-2-[[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl] 3,4,5,6-tetrahydroxyoxane-2-carboxylate |
| SMILES (Canonical) | CC1=NC=C(C(=C1O)COC)COC2C(C(C(C(O2)CO)O)O)OC(=O)C3C(C(C(C(O3)O)O)O)O |
| SMILES (Isomeric) | CC1=NC=C(C(=C1O)COC)COC2C(C(C(C(O2)CO)O)O)OC(=O)C3C(C(C(C(O3)O)O)O)O |
| InChI | InChI=1S/C21H31NO14/c1-7-11(24)9(6-32-2)8(3-22-7)5-33-21-18(14(27)12(25)10(4-23)34-21)36-20(31)17-15(28)13(26)16(29)19(30)35-17/h3,10,12-19,21,23-30H,4-6H2,1-2H3 |
| InChI Key | MXZPVQIFGZXHNV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H31NO14 |
| Molecular Weight | 521.50 g/mol |
| Exact Mass | 521.17445466 g/mol |
| Topological Polar Surface Area (TPSA) | 238.00 Ų |
| XlogP | -3.50 |
| There are no found synonyms. |
![2D Structure of [4,5-Dihydroxy-2-[[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl] 3,4,5,6-tetrahydroxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/cdc37ef0-853c-11ee-903e-3da05ef14c94.jpg "2D Structure of [4,5-Dihydroxy-2-[[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl] 3,4,5,6-tetrahydroxyoxane-2-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.58% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.48% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.85% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.17% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.98% | 99.17% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.82% | 97.53% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.13% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.07% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.76% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.51% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.75% | 99.23% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.31% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.63% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.00% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.38% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.17% | 94.33% |
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.
| Albizia julibrissin |
| PubChem | 162887380 |
| LOTUS | LTS0121361 |
| wikiData | Q105174723 |