3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one
| Internal ID | 81c3ce9d-e1f6-4b7a-bd4d-ffc35d7ba597 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C(=C4C(=C3)OC5=CC(=C(C=C5C4=O)OC)O)O)OC)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=C(C(=C4C(=C3)OC5=CC(=C(C=C5C4=O)OC)O)O)OC)CO)O)O)O)O)O |
| InChI | InChI=1S/C27H32O16/c1-8-17(30)21(34)23(36)26(39-8)43-25-22(35)19(32)15(7-28)42-27(25)41-14-6-13-16(20(33)24(14)38-3)18(31)9-4-12(37-2)10(29)5-11(9)40-13/h4-6,8,15,17,19,21-23,25-30,32-36H,7H2,1-3H3/t8-,15-,17-,19-,21+,22+,23+,25-,26-,27-/m1/s1 |
| InChI Key | WVNVRFMKKCNPKO-AKYWAHBVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O16 |
| Molecular Weight | 612.50 g/mol |
| Exact Mass | 612.16903493 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/4795ac30-86b7-11ee-9110-69a725cfd1d3.jpg "2D Structure of 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6-dihydroxy-2,7-dimethoxyxanthen-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.62% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.28% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.80% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.91% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.70% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.00% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.09% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.71% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.66% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.80% | 85.14% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.10% | 97.36% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.79% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.68% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.95% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.85% | 94.73% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.46% | 95.83% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.09% | 86.92% |
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 | 162921533 |
| LOTUS | LTS0096740 |
| wikiData | Q105313635 |