5-Hydroxy-1-(1-hydroxyethyl)-6-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[f][2]benzothiole-4,9-dione
| Internal ID | 94429844-a845-4321-b5e6-eb9db85e0eb2 |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | 5-hydroxy-1-(1-hydroxyethyl)-6-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[f][2]benzothiole-4,9-dione |
| SMILES (Canonical) | CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C4=C(SC(=C4C3=O)C)C(C)O)O)NC)O |
| SMILES (Isomeric) | CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C4=C(SC(=C4C3=O)C)C(C)O)O)NC)O |
| InChI | InChI=1S/C22H25NO6S/c1-8(24)22-17-15(10(3)30-22)21(28)16-12(20(17)27)6-5-11(19(16)26)14-7-13(23-4)18(25)9(2)29-14/h5-6,8-9,13-14,18,23-26H,7H2,1-4H3 |
| InChI Key | JGHOHVUBTOPRAL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H25NO6S |
| Molecular Weight | 431.50 g/mol |
| Exact Mass | 431.14025869 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-1-(1-hydroxyethyl)-6-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[f][2]benzothiole-4,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f7e2a0e0-8508-11ee-9993-9d9586d331e0.jpg "2D Structure of 5-Hydroxy-1-(1-hydroxyethyl)-6-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[f][2]benzothiole-4,9-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 | 98.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.41% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.29% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.66% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.00% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.27% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.24% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 94.13% | 83.10% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.15% | 92.88% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.20% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.02% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.07% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.68% | 96.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.73% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.53% | 94.73% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 87.13% | 81.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.83% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.30% | 85.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.01% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.36% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.78% | 96.67% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.11% | 96.00% |
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.
| There are no matching plants. |
| PubChem | 162872717 |
| LOTUS | LTS0130823 |
| wikiData | Q104169495 |