Xentrivalpeptide I
| Internal ID | d423a2e7-b29a-4582-ac10-3c97e296ac90 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S)-N-[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC1=O)CC3=CC=CC=C3)C(C)C)C(C)C)C(C)C)C)NC(=O)CC4=CC=CC=C4 |
| SMILES (Isomeric) | CCC(C)[C@@H](C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC1=O)CC3=CC=CC=C3)C(C)C)C(C)C)C(C)C)C)NC(=O)CC4=CC=CC=C4 |
| InChI | InChI=1S/C47H67N7O9/c1-10-29(8)39(49-35(55)25-32-20-15-12-16-21-32)44(59)53-40-30(9)63-47(62)38(28(6)7)52-43(58)37(27(4)5)51-42(57)36(26(2)3)50-41(56)34-22-17-23-54(34)46(61)33(48-45(40)60)24-31-18-13-11-14-19-31/h11-16,18-21,26-30,33-34,36-40H,10,17,22-25H2,1-9H3,(H,48,60)(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,59)/t29?,30-,33-,34+,36+,37+,38+,39+,40+/m1/s1 |
| InChI Key | WUAZBFIPYKXGNS-DKTBIUJPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H67N7O9 |
| Molecular Weight | 874.10 g/mol |
| Exact Mass | 873.50002674 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
| 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 | 99.86% | 98.95% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.42% | 96.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.40% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.80% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.91% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.59% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.56% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.98% | 90.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.97% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.46% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.14% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.02% | 93.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.60% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.36% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.22% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.98% | 99.17% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.20% | 92.97% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.92% | 94.66% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.27% | 95.83% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.77% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.35% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.61% | 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 | 139584570 |
| LOTUS | LTS0118243 |
| wikiData | Q77371728 |