5,6-Dihydroxy-2-(hydroxymethyl)-1-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
| Internal ID | 80f85b40-85ad-4aaa-bf04-358b057e0056 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 5,6-dihydroxy-2-(hydroxymethyl)-1-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione |
| SMILES (Canonical) | COC1=C2C(=CC(=C1CO)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC(=C4O)O |
| SMILES (Isomeric) | COC1=C2C(=CC(=C1CO)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC(=C4O)O |
| InChI | InChI=1S/C22H22O12/c1-32-21-9(5-23)11(33-22-20(31)19(30)18(29)12(6-24)34-22)4-8-14(21)15(26)7-2-3-10(25)17(28)13(7)16(8)27/h2-4,12,18-20,22-25,28-31H,5-6H2,1H3 |
| InChI Key | AYCSBOMTBKSKIG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O12 |
| Molecular Weight | 478.40 g/mol |
| Exact Mass | 478.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | -0.40 |
| NSC-737539 |
![2D Structure of 5,6-Dihydroxy-2-(hydroxymethyl)-1-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d8428580-8558-11ee-843a-530a9fe8457e.jpg "2D Structure of 5,6-Dihydroxy-2-(hydroxymethyl)-1-methoxy-3-[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 | 99.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.35% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.62% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.49% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.34% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.24% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.24% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.88% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.78% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.71% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.48% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.22% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.93% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.41% | 86.33% |
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.
| Plocama calabrica |
| PubChem | 24205973 |
| LOTUS | LTS0114550 |
| wikiData | Q104920978 |