5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one
| Internal ID | a79d643c-1d88-4025-b40b-f91123d1bb6a |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides |
| IUPAC Name | 5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
| SMILES (Canonical) | C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C(=C5)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@H]([C@H]([C@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C(=C5)O)O)O)O)O)O |
| InChI | InChI=1S/C26H28O16/c27-4-12-18(34)21(37)23(39)26(42-12)14-19(35)13-7(28)3-11(6-1-8(29)16(32)9(30)2-6)41-24(13)15(20(14)36)25-22(38)17(33)10(31)5-40-25/h1-3,10,12,17-18,21-23,25-27,29-39H,4-5H2/t10-,12+,17+,18+,21-,22+,23+,25+,26-/m0/s1 |
| InChI Key | WNQIHQHYQRFXDF-WAPDFBIPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H28O16 |
| Molecular Weight | 596.50 g/mol |
| Exact Mass | 596.13773480 g/mol |
| Topological Polar Surface Area (TPSA) | 288.00 Ų |
| XlogP | -2.90 |
| There are no found synonyms. |
![2D Structure of 5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/d754d380-85c5-11ee-b445-a1243d155b79.jpg "2D Structure of 5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-2-(3,4,5-trihydroxyphenyl)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 | 99.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.58% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.55% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.86% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.65% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.03% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.91% | 94.73% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 87.65% | 80.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.55% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.84% | 90.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.56% | 95.83% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.86% | 91.38% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.37% | 83.82% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.10% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.28% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.62% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.57% | 86.92% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 80.18% | 89.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.03% | 100.00% |
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.
| Metzgeria pubescens |
| Plagiochila ensiformis |
| PubChem | 163106440 |
| LOTUS | LTS0066383 |
| wikiData | Q105309228 |