2,6,8-trihydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
| Internal ID | 2340e5d5-374c-4336-b739-09b81b15ae6e |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2,6,8-trihydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1O)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)O |
| InChI | InChI=1S/C21H20O11/c1-6-2-8-13(17(28)12-9(15(8)26)3-7(23)4-10(12)24)20(14(6)25)32-21-19(30)18(29)16(27)11(5-22)31-21/h2-4,11,16,18-19,21-25,27,29-30H,5H2,1H3/t11-,16-,18+,19-,21+/m1/s1 |
| InChI Key | KFCKXLBWYBDZCR-JJCANFESSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O11 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of 2,6,8-trihydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ead065f0-8687-11ee-9bd3-ef8686cda817.jpg "2D Structure of 2,6,8-trihydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-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 | 98.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.08% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.94% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.90% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.79% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.34% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.21% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.63% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.95% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.71% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.92% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.73% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.00% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.37% | 86.92% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.25% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.19% | 86.33% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.06% | 96.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.19% | 96.00% |
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.
| Senna obtusifolia |
| PubChem | 162885294 |
| LOTUS | LTS0230753 |
| wikiData | Q105140308 |