1,8-Dihydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
| Internal ID | 918e43ab-02e2-4de3-988f-79f901566eee |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,8-dihydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione |
| SMILES (Canonical) | C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)CO |
| SMILES (Isomeric) | C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)CO |
| InChI | InChI=1S/C21H20O11/c22-5-7-1-9-14(11(24)2-7)18(28)15-10(16(9)26)3-8(4-12(15)25)31-21-20(30)19(29)17(27)13(6-23)32-21/h1-4,13,17,19-25,27,29-30H,5-6H2 |
| InChI Key | CNFQSDNICOYDRL-UHFFFAOYSA-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 | -0.30 |
| There are no found synonyms. |
![2D Structure of 1,8-Dihydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/29eb37e0-85fb-11ee-9e07-67bbd261d2b0.jpg "2D Structure of 1,8-Dihydroxy-3-(hydroxymethyl)-6-[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 | 97.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.66% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.18% | 96.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.17% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.78% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.46% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.00% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.79% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.63% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.65% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.75% | 95.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.71% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.66% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.34% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.92% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.04% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.42% | 95.89% |
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 palmatum |
| PubChem | 162903459 |
| LOTUS | LTS0188140 |
| wikiData | Q104965728 |