4-Benzyl-7-methyl-18-(2-methylsulfanylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione
| Internal ID | 0876028e-2730-4f08-afe8-d37881a2b634 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 4-benzyl-7-methyl-18-(2-methylsulfanylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H30N6O4S3/c1-14-21-24(35)27-11-20-28-18(12-38-20)22(33)29-16(8-9-37-2)26-31-19(13-39-26)23(34)30-17(25(32-21)36-14)10-15-6-4-3-5-7-15/h3-7,12,14,16-17,19,21H,8-11,13H2,1-2H3,(H,27,35)(H,29,33)(H,30,34) |
| InChI Key | MLBROOJXUZKDHY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30N6O4S3 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.14906698 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of 4-Benzyl-7-methyl-18-(2-methylsulfanylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione](https://plantaedb.com/storage/docs/compounds/2023/11/d05d5670-85a2-11ee-9bf5-3f959bce8323.jpg "2D Structure of 4-Benzyl-7-methyl-18-(2-methylsulfanylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-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 |
|---|---|---|---|---|
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 96.65% | 95.72% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.85% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.65% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.47% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.88% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.93% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.67% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.67% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.22% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.21% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.52% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.46% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.33% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.51% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.28% | 90.08% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 82.97% | 87.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.39% | 93.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.89% | 88.00% |
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.
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| There are no matching plants. |
| PubChem | 162938954 |
| LOTUS | LTS0058428 |
| wikiData | Q104171786 |