(2S,4S)-8,9-dihydroxy-2-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one
| Internal ID | bd9b791b-67a6-4ba3-8b1e-0708580a6269 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | (2S,4S)-8,9-dihydroxy-2-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one |
| SMILES (Canonical) | CC1=CC2=CC3=C(C(=O)C(CC3OC4C(C(C(C(O4)CO)O)O)O)OC)C(=C2C(=C1)O)O |
| SMILES (Isomeric) | CC1=CC2=CC3=C(C(=O)[C@H](C[C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)C(=C2C(=C1)O)O |
| InChI | InChI=1S/C22H26O10/c1-8-3-9-5-10-12(31-22-21(29)20(28)18(26)14(7-23)32-22)6-13(30-2)17(25)16(10)19(27)15(9)11(24)4-8/h3-5,12-14,18,20-24,26-29H,6-7H2,1-2H3/t12-,13-,14+,18+,20-,21+,22+/m0/s1 |
| InChI Key | UQFRNBZYKXMJPL-OHPVYWIHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H26O10 |
| Molecular Weight | 450.40 g/mol |
| Exact Mass | 450.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (2S,4S)-8,9-dihydroxy-2-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/048997e0-86f2-11ee-9b8a-b175fe997bc2.jpg "2D Structure of (2S,4S)-8,9-dihydroxy-2-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one")
| 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 | 99.53% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.54% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.38% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.33% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.23% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.32% | 95.56% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.65% | 92.68% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.35% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.11% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.09% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.82% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.72% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.75% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.43% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.33% | 93.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.80% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.66% | 86.33% |
| PubChem | 102316964 |
| LOTUS | LTS0039598 |
| wikiData | Q105277229 |