Glucoerysimoside
Internal ID | 4764ec45-99d2-4a98-a068-6e50624a32ba |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
IUPAC Name | (3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
SMILES (Canonical) | CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O |
SMILES (Isomeric) | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O |
InChI | InChI=1S/C41H62O19/c1-18-34(59-37-33(51)31(49)35(26(15-43)58-37)60-36-32(50)30(48)29(47)25(14-42)57-36)24(45)12-28(55-18)56-20-3-8-39(17-44)22-4-7-38(2)21(19-11-27(46)54-16-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,17-18,20-26,28-37,42-43,45,47-53H,3-10,12-16H2,1-2H3/t18-,20+,21-,22+,23-,24+,25-,26-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+/m1/s1 |
InChI Key | ZGRREZOFNHXSDO-VMTYCDRCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C41H62O19 |
Molecular Weight | 858.90 g/mol |
Exact Mass | 858.38852974 g/mol |
Topological Polar Surface Area (TPSA) | 301.00 Ų |
XlogP | -3.40 |
AKOS032437868 |
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 | 98.80% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.58% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.46% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.47% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.25% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.81% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.38% | 85.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.69% | 97.25% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 92.38% | 95.93% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.34% | 95.56% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.06% | 90.00% |
CHEMBL2581 | P07339 | Cathepsin D | 85.86% | 98.95% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.64% | 96.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.59% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.56% | 89.00% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.44% | 91.71% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.60% | 92.32% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.49% | 94.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.43% | 95.50% |
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.
Erysimum cheiranthoides |
Erysimum cheiri |
Erysimum cuspidatum |
Erysimum leptophyllum |
PubChem | 16409010 |
LOTUS | LTS0199537 |
wikiData | Q104252666 |