2-hydroxy-3-(1H-indol-3-yl)-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione
| Internal ID | 30bb83f3-2e28-4c20-9955-e9d4bbe998c9 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 2-hydroxy-3-(1H-indol-3-yl)-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione |
| SMILES (Canonical) | CC12C(=O)N3C4C(C(C3(C(=O)N1C)SSS2)O)(C5=CC=CC=C5N4)C6=CNC7=CC=CC=C76 |
| SMILES (Isomeric) | CC12C(=O)N3C4C(C(C3(C(=O)N1C)SSS2)O)(C5=CC=CC=C5N4)C6=CNC7=CC=CC=C76 |
| InChI | InChI=1S/C23H20N4O3S3/c1-21-19(29)27-18-22(13-8-4-6-10-16(13)25-18,14-11-24-15-9-5-3-7-12(14)15)17(28)23(27,32-33-31-21)20(30)26(21)2/h3-11,17-18,24-25,28H,1-2H3 |
| InChI Key | FIIJQUIYIBLWOG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H20N4O3S3 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.06975403 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of 2-hydroxy-3-(1H-indol-3-yl)-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/621444a0-8626-11ee-a675-dddc927c3e61.jpg "2D Structure of 2-hydroxy-3-(1H-indol-3-yl)-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-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 |
|---|---|---|---|---|
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.96% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.28% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.68% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.98% | 88.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.91% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.76% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.83% | 94.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.55% | 98.59% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.39% | 94.62% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.14% | 92.97% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 89.52% | 89.44% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 88.50% | 85.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.21% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.78% | 90.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.70% | 90.08% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.31% | 96.39% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.23% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.19% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.54% | 97.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.02% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.11% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.20% | 86.33% |
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 | 72986951 |
| LOTUS | LTS0201338 |
| wikiData | Q103819029 |