[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl pyridine-2-carboxylate
Internal ID | f3fb28c6-fbd4-4468-9eca-37b7aba998de |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
IUPAC Name | [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl pyridine-2-carboxylate |
SMILES (Canonical) | C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)CCO)CO)O)O)O)(COC(=O)C4=CC=CC=N4)O |
SMILES (Isomeric) | C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=C(C=C3)CCO)CO)O)O)O)(COC(=O)C4=CC=CC=N4)O |
InChI | InChI=1S/C25H31NO12/c27-10-8-14-4-6-15(7-5-14)36-23-20(19(30)18(29)17(11-28)37-23)38-24-21(31)25(33,13-35-24)12-34-22(32)16-3-1-2-9-26-16/h1-7,9,17-21,23-24,27-31,33H,8,10-13H2/t17-,18-,19+,20-,21+,23-,24+,25-/m1/s1 |
InChI Key | CRSDKJHRLZLQLO-KXQNOTADSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H31NO12 |
Molecular Weight | 537.50 g/mol |
Exact Mass | 537.18462542 g/mol |
Topological Polar Surface Area (TPSA) | 198.00 Ų |
XlogP | -0.90 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL226 | P30542 | Adenosine A1 receptor | 98.99% | 95.93% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.78% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.29% | 94.00% |
CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.00% | 89.63% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.71% | 94.62% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 95.10% | 97.53% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.12% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.72% | 97.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.73% | 90.17% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.72% | 99.17% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.62% | 94.73% |
CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.10% | 92.67% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.02% | 95.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.97% | 89.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.80% | 94.45% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.31% | 90.00% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.45% | 91.24% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.10% | 96.00% |
CHEMBL2581 | P07339 | Cathepsin D | 81.70% | 98.95% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.40% | 94.97% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.93% | 92.62% |
CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.87% | 93.81% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.44% | 94.23% |
CHEMBL3891 | P07384 | Calpain 1 | 80.41% | 93.04% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.33% | 86.92% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.07% | 94.00% |
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.
Cucurbita pepo |
PubChem | 163103727 |
LOTUS | LTS0206583 |
wikiData | Q104968794 |