3-[(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]oxy-1,7-dihydroxyxanthen-9-one
| Internal ID | 3ba8c726-8d1b-4e33-8e3d-73af09929154 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 3-[(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]oxy-1,7-dihydroxyxanthen-9-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC5=C(C4=O)C=C(C=C5)O)O)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(=C4C(=C3)OC5=C(C4=O)C=C(C=C5)O)O)CO)O)O)O)O)O |
| InChI | InChI=1S/C25H28O14/c1-8-17(29)20(32)22(34)24(35-8)39-23-21(33)19(31)15(7-26)38-25(23)36-10-5-12(28)16-14(6-10)37-13-3-2-9(27)4-11(13)18(16)30/h2-6,8,15,17,19-29,31-34H,7H2,1H3/t8-,15+,17-,19+,20+,21-,22+,23+,24-,25+/m0/s1 |
| InChI Key | VWOARAFDOWHQIV-SHRZQLHVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O14 |
| Molecular Weight | 552.50 g/mol |
| Exact Mass | 552.14790556 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of 3-[(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]oxy-1,7-dihydroxyxanthen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/04cef240-853d-11ee-b530-efcaa2c2be21.jpg "2D Structure of 3-[(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]oxy-1,7-dihydroxyxanthen-9-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.45% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.35% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.72% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.67% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.30% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.33% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.69% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.11% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.63% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.22% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.14% | 97.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.56% | 93.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.52% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.01% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.53% | 94.45% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.69% | 95.83% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.48% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.34% | 86.92% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.06% | 97.33% |
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.
| Polygala tenuifolia |
| PubChem | 101740052 |
| LOTUS | LTS0089962 |
| wikiData | Q105298193 |