11-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxychromeno[4,3-b]chromene-6,7-dione
| Internal ID | 98a50ca8-8499-4246-8129-ec174135ebe9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 11-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxychromeno[4,3-b]chromene-6,7-dione |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=CC4=C3OC5=C(C4=O)C(=O)OC6=CC=CC=C65)CO)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=CC4=C3OC5=C(C4=O)C(=O)OC6=CC=CC=C65)CO)O)O)O)O)O |
| InChI | InChI=1S/C28H28O14/c1-10-17(30)20(33)22(35)27(37-10)42-25-21(34)19(32)15(9-29)40-28(25)39-14-8-4-6-12-18(31)16-24(41-23(12)14)11-5-2-3-7-13(11)38-26(16)36/h2-8,10,15,17,19-22,25,27-30,32-35H,9H2,1H3/t10-,15+,17-,19+,20+,21-,22+,25+,27-,28+/m0/s1 |
| InChI Key | QNLOOUJRSPWZGX-RPXMHYTLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H28O14 |
| Molecular Weight | 588.50 g/mol |
| Exact Mass | 588.14790556 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of 11-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxychromeno[4,3-b]chromene-6,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9dfb56b0-83a0-11ee-a3e1-f1f5377ca4d2.jpg "2D Structure of 11-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxychromeno[4,3-b]chromene-6,7-dione")
| 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 | 98.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.06% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.00% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.90% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.00% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.12% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.13% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.43% | 94.73% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.52% | 95.83% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.63% | 96.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.59% | 97.36% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.01% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.48% | 97.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.30% | 97.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.11% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.02% | 95.89% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.52% | 88.00% |
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.
| Polygala myrtifolia |
| PubChem | 11828061 |
| LOTUS | LTS0107314 |
| wikiData | Q105224532 |