3-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
| Internal ID | d429377a-466f-4cc9-871c-4e141d468a14 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 3-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one |
| SMILES (Canonical) | COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC(=C(C=C5)O)O)O |
| SMILES (Isomeric) | COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC(=C(C=C5)O)O)O |
| InChI | InChI=1S/C28H32O17/c1-40-10-5-13(33)17-14(6-10)41-24(9-2-3-11(31)12(32)4-9)26(20(17)36)45-28-23(39)25(19(35)16(8-30)43-28)44-27-22(38)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,25,27-35,37-39H,7-8H2,1H3/t15-,16+,18-,19-,21+,22+,23-,25+,27+,28+/m1/s1 |
| InChI Key | QAKZPBCOTDXPHA-NUBIQLDWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32O17 |
| Molecular Weight | 640.50 g/mol |
| Exact Mass | 640.16394955 g/mol |
| Topological Polar Surface Area (TPSA) | 275.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of 3-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/1922bdb0-86d6-11ee-906d-238cfd3505a1.jpg "2D Structure of 3-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one")
| 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 | 99.64% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.39% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.58% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.08% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.07% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.00% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.62% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.53% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.54% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.50% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.12% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.60% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.34% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.98% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.61% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.62% | 90.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.66% | 95.64% |
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.
| Pteridium aquilinum |
| PubChem | 162979332 |
| LOTUS | LTS0157596 |
| wikiData | Q105217497 |