3-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
| Internal ID | 53b803a5-e72f-4065-86e4-4a261d9e8b62 |
| 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,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
| InChI | InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-26(20(36)17-12(33)5-10(31)6-14(17)41-24)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 | SMDOOINVMJSDPS-UNHXVDHISA-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,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/3de14cc0-8724-11ee-a939-41ad8bcd48d5.jpg "2D Structure of 3-[(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-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 | 99.19% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.58% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.39% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.25% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.39% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.79% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.48% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.19% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.91% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.16% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.86% | 86.92% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.88% | 95.64% |
| CHEMBL3194 | P02766 | Transthyretin | 84.70% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.74% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.94% | 85.14% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.00% | 95.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.80% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.23% | 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.
| Pteridium aquilinum |
| PubChem | 162993754 |
| LOTUS | LTS0139611 |
| wikiData | Q105255857 |