2-(1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)-1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
| Internal ID | 1a23bb59-356e-41b6-be2d-997c5601f098 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 2-(1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)-1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)C4=C(C5=C(C=C4C)C(=O)C6=C(C5=O)C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)C4=C(C5=C(C=C4C)C(=O)C6=C(C5=O)C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| InChI | InChI=1S/C36H28O13/c1-12-8-17-23(19(38)9-12)32(44)25-16(28(17)40)7-6-15(29(25)41)22-13(2)10-18-26(31(22)43)33(45)24-14(27(18)39)4-3-5-20(24)48-36-35(47)34(46)30(42)21(11-37)49-36/h3-10,21,30,34-38,41-43,46-47H,11H2,1-2H3/t21-,30-,34+,35-,36-/m1/s1 |
| InChI Key | ZKPXKWBARAEXLT-PNPIOJMGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H28O13 |
| Molecular Weight | 668.60 g/mol |
| Exact Mass | 668.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of 2-(1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)-1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c255f900-8596-11ee-b486-0b7d52c54917.jpg "2D Structure of 2-(1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)-1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.15% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.11% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.54% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.06% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.23% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.29% | 96.21% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.92% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.94% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.78% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.77% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.66% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.08% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.47% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.17% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.33% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.79% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.29% | 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.
| Eremurus chinensis |
| PubChem | 10770709 |
| LOTUS | LTS0178547 |
| wikiData | Q105378647 |