20-Benzyl-2,11-di(butan-2-yl)-23-methyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone
| Internal ID | af4cd0c3-e5de-44d5-aa78-a2c7936a9770 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 20-benzyl-2,11-di(butan-2-yl)-23-methyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H51N7O6S/c1-6-21(3)29-35-40-26(20-51-35)32(46)38-23(5)31(45)39-25(19-24-13-9-8-10-14-24)36(49)43-17-11-15-27(43)34(48)42-30(22(4)7-2)37(50)44-18-12-16-28(44)33(47)41-29/h8-10,13-14,20-23,25,27-30H,6-7,11-12,15-19H2,1-5H3,(H,38,46)(H,39,45)(H,41,47)(H,42,48) |
| InChI Key | WRYMAGLGOZIEQC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H51N7O6S |
| Molecular Weight | 721.90 g/mol |
| Exact Mass | 721.36215355 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of 20-Benzyl-2,11-di(butan-2-yl)-23-methyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-ala-dl-phe-dl-pro-dl-xiile-dl-pro-unk.jpg "2D Structure of 20-Benzyl-2,11-di(butan-2-yl)-23-methyl-28-thia-3,9,12,18,21,24,29-heptazatetracyclo[24.2.1.05,9.014,18]nonacosa-1(29),26-diene-4,10,13,19,22,25-hexone")
| 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 | 99.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.75% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 96.58% | 93.03% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.41% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.88% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.70% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.75% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.69% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.31% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.09% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.53% | 92.97% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.91% | 93.00% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 88.57% | 87.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.70% | 99.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.61% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.48% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.09% | 95.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.72% | 99.18% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 85.43% | 92.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.92% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.06% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.66% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.50% | 94.75% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 81.72% | 94.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 81.69% | 91.76% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 81.14% | 90.65% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.82% | 95.89% |
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 | 74834236 |
| LOTUS | LTS0083417 |
| wikiData | Q105311716 |