4',11-Dihydroxy-2,4',9-trimethyl-1'-oxospiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione
| Internal ID | d54cee52-0f35-471f-a234-be2571f49859 |
| Taxonomy | Organoheterocyclic compounds > Dithiolanes > 1,2-dithiolanes |
| IUPAC Name | 4',11-dihydroxy-2,4',9-trimethyl-1'-oxospiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26N2O6S3/c1-13-8-9-22(21(3,29)20(28)32-33(22)30)11-18(27)23-14(2)19-24-15(12-31-19)6-4-5-7-16(25)17(26)10-13/h4-7,10,12,14,17,26,29H,8-9,11H2,1-3H3,(H,23,27) |
| InChI Key | ZHTRILQJTPJGNK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O6S3 |
| Molecular Weight | 510.70 g/mol |
| Exact Mass | 510.09530007 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of 4',11-Dihydroxy-2,4',9-trimethyl-1'-oxospiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/6fbceae0-8548-11ee-8387-01eddc2454e3.jpg "2D Structure of 4',11-Dihydroxy-2,4',9-trimethyl-1'-oxospiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione")
| 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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.44% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.74% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.14% | 97.25% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.23% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.73% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.45% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.91% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.70% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.55% | 94.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.38% | 85.30% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.52% | 92.97% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.36% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.32% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.12% | 91.11% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.42% | 96.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.35% | 96.90% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.30% | 81.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.94% | 88.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.58% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.39% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.39% | 93.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.18% | 95.92% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.04% | 93.40% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.08% | 85.49% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.31% | 96.39% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.74% | 90.08% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.29% | 98.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.21% | 96.09% |
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.
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| There are no matching plants. |
| PubChem | 129178 |
| LOTUS | LTS0210067 |
| wikiData | Q104202413 |