[5-Hydroxy-7-methyl-9,10-dioxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate
| Internal ID | 6fb94498-7933-47d0-bd8a-cf0df4568fd4 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | [5-hydroxy-7-methyl-9,10-dioxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)OS(=O)(=O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)OS(=O)(=O)O |
| InChI | InChI=1S/C21H20O13S/c1-7-2-9-14(11(23)3-7)18(26)15-10(16(9)24)4-8(34-35(29,30)31)5-12(15)32-21-20(28)19(27)17(25)13(6-22)33-21/h2-5,13,17,19-23,25,27-28H,6H2,1H3,(H,29,30,31) |
| InChI Key | YJQCYRDCKZTEMM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O13S |
| Molecular Weight | 512.40 g/mol |
| Exact Mass | 512.06246186 g/mol |
| Topological Polar Surface Area (TPSA) | 226.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of [5-Hydroxy-7-methyl-9,10-dioxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/a3286300-874f-11ee-865b-1761aee52db9.jpg "2D Structure of [5-Hydroxy-7-methyl-9,10-dioxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.36% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.38% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.78% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.72% | 96.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.95% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.67% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.06% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.62% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.51% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.98% | 86.92% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.64% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.48% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.08% | 96.90% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.70% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.50% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.72% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.37% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.09% | 96.95% |
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.
| Rheum australe |
| PubChem | 85347507 |
| LOTUS | LTS0214730 |
| wikiData | Q105349398 |