[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate
| Internal ID | f4be2ac2-0744-497d-b79c-157bc8cb6d28 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate |
| SMILES (Canonical) | C1=CC=C(C=C1)C(=O)OC2C(C(C(OC2C3=C(C4=C(C=C3O)OC5=CC(=C(C=C5C4=O)O)O)O)CO)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC5=CC(=C(C=C5C4=O)O)O)O)CO)O)O |
| InChI | InChI=1S/C26H22O12/c27-9-17-21(32)23(34)25(38-26(35)10-4-2-1-3-5-10)24(37-17)18-14(30)8-16-19(22(18)33)20(31)11-6-12(28)13(29)7-15(11)36-16/h1-8,17,21,23-25,27-30,32-34H,9H2/t17-,21-,23+,24+,25-/m1/s1 |
| InChI Key | AVPLATUJXHPZBU-FUFTYFEXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H22O12 |
| Molecular Weight | 526.40 g/mol |
| Exact Mass | 526.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c9071780-8601-11ee-ae6c-411adc5ec1cb.jpg "2D Structure of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate")
| 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 | 98.99% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.26% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.11% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.67% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.04% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.90% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.86% | 99.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.83% | 92.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.26% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.83% | 94.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.11% | 83.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.26% | 94.23% |
| CHEMBL3194 | P02766 | Transthyretin | 82.59% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.77% | 94.73% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 81.09% | 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.
| Fridericia samydoides |
| Polygala caudata |
| PubChem | 21589503 |
| LOTUS | LTS0235779 |
| wikiData | Q104919696 |