2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
| Internal ID | df7776a1-f1d1-47c1-86f2-6601b1b3100c |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26O13/c26-13-5-11-12(18(29)10-4-2-1-3-9(10)17(11)28)6-15(13)37-25-23(34)21(32)20(31)16(38-25)8-36-24-22(33)19(30)14(27)7-35-24/h1-6,14,16,19-27,30-34H,7-8H2/t14-,16-,19+,20-,21+,22-,23-,24+,25-/m1/s1 |
| InChI Key | APNNUIVRKKCCPJ-YZXHQKKMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H26O13 |
| Molecular Weight | 534.50 g/mol |
| Exact Mass | 534.13734088 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b277e470-8639-11ee-854d-59e64d178f44.jpg "2D Structure of 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]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 | 99.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.90% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.05% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.64% | 95.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 92.05% | 95.83% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.91% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.50% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.70% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.85% | 89.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.58% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.15% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.78% | 94.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.67% | 96.61% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.35% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.27% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.14% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.35% | 99.23% |
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.
| Rubia cordifolia |
| PubChem | 162953893 |
| LOTUS | LTS0226508 |
| wikiData | Q104916426 |