1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
| Internal ID | c07a2c9a-5a3a-4f5f-9609-078e1334685e |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C27H30O14/c1-9-5-11-16(12(29)6-9)21(33)17-10(18(11)30)3-2-4-13(17)39-27-25(37)23(35)20(32)15(41-27)8-38-26-24(36)22(34)19(31)14(7-28)40-26/h2-6,14-15,19-20,22-29,31-32,34-37H,7-8H2,1H3/t14-,15-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1 |
| InChI Key | DFCJAHQKYCYICW-ONMHTNRHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O14 |
| Molecular Weight | 578.50 g/mol |
| Exact Mass | 578.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of 1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1aecfac0-840c-11ee-ada6-fb1a6f5bf49d.jpg "2D Structure of 1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.13% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.38% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.90% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.71% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.38% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.92% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.02% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.48% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.65% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.28% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.44% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.76% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.06% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.66% | 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.
| Kniphofia foliosa |
| Rheum australe |
| PubChem | 101422396 |
| LOTUS | LTS0219923 |
| wikiData | Q104977728 |