cyclo[DL-OAla-DL-N(Me)Phe-DL-N(Me)Val-Unk-bAla(2-Me,3-Pr)]
| Internal ID | 624f1dfc-fe83-4766-b3b7-cd3f857e5417 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 8-benzyl-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone |
| SMILES (Canonical) | CCCC1C(C(=O)OC(C(=O)N(C(C(=O)N(C(C(=O)NC(C2=NC(=CS2)C(=O)N1)C)C(C)C)C)CC3=CC=CC=C3)C)C)C |
| SMILES (Isomeric) | CCCC1C(C(=O)OC(C(=O)N(C(C(=O)N(C(C(=O)NC(C2=NC(=CS2)C(=O)N1)C)C(C)C)C)CC3=CC=CC=C3)C)C)C |
| InChI | InChI=1S/C32H45N5O6S/c1-9-13-23-19(4)32(42)43-21(6)30(40)36(7)25(16-22-14-11-10-12-15-22)31(41)37(8)26(18(2)3)28(39)33-20(5)29-35-24(17-44-29)27(38)34-23/h10-12,14-15,17-21,23,25-26H,9,13,16H2,1-8H3,(H,33,39)(H,34,38) |
| InChI Key | LKFYCKOJWDHZOF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H45N5O6S |
| Molecular Weight | 627.80 g/mol |
| Exact Mass | 627.30905535 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-OAla-DL-N(Me)Phe-DL-N(Me)Val-Unk-bAla(2-Me,3-Pr)]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-oala-dl-nmephe-dl-nmeval-unk-bala2-me3-pr.jpg "2D Structure of cyclo[DL-OAla-DL-N(Me)Phe-DL-N(Me)Val-Unk-bAla(2-Me,3-Pr)]")
| 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 | 99.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.42% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.38% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.74% | 97.25% |
| CHEMBL1949 | P62937 | Cyclophilin A | 92.20% | 98.57% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.22% | 99.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.93% | 97.64% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.34% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.51% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.19% | 95.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.88% | 93.04% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.53% | 90.08% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.51% | 93.67% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 83.57% | 91.76% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.99% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.66% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.91% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.75% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837267 |
| LOTUS | LTS0220723 |
| wikiData | Q104171026 |