[(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
| Internal ID | 0c26de40-ec1f-441e-9147-ee110f4b7bb6 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H41NO22/c40-10-21-25(46)29(50)34(61-36-30(51)24(45)18(44)11-55-36)38(58-21)60-33-27(48)23-17(43)7-15(41)8-20(23)56-32(33)13-3-4-16(42)19(6-13)57-37-31(52)28(49)26(47)22(59-37)12-54-35(53)14-2-1-5-39-9-14/h1-9,18,21-22,24-26,28-31,34,36-38,40-47,49-52H,10-12H2/t18-,21-,22-,24+,25-,26-,28+,29+,30-,31-,34-,36+,37-,38+/m1/s1 |
| InChI Key | RDRJCXDWSLUKGQ-BDXGOCOQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H41NO22 |
| Molecular Weight | 863.70 g/mol |
| Exact Mass | 863.21202194 g/mol |
| Topological Polar Surface Area (TPSA) | 364.00 Ų |
| XlogP | -2.40 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/baff71f0-8818-11ee-ac61-67280279f1f9.jpg "2D Structure of [(2R,3S,4S,5R,6S)-6-[5-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.67% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.84% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.24% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.10% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.79% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.41% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.39% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.30% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.10% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.69% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.60% | 96.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 91.57% | 95.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.19% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.34% | 90.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.24% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.81% | 93.10% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.21% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.14% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.88% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.54% | 99.15% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.96% | 93.04% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.90% | 83.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.21% | 93.65% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.06% | 90.71% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.90% | 97.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.70% | 97.53% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.96% | 80.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.67% | 95.50% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.40% | 96.00% |
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.
| Aesculus hippocastanum |
| PubChem | 101005209 |
| LOTUS | LTS0111668 |
| wikiData | Q105234408 |