anabaenopeptin F
| Internal ID | 7dc21908-b526-4a12-bb45-1891c2e4bc85 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2S)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CCCN=C(N)N)C(=O)O)CC2=CC=CC=C2)C)C)CCC3=CC=C(C=C3)O |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC2=CC=CC=C2)C)C)CCC3=CC=C(C=C3)O |
| InChI | InChI=1S/C42H62N10O9/c1-5-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)51-34)49-42(61)50-32(40(59)60)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,5,9-11,14-15,18,21-24H2,1-4H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)/t25-,26-,30+,31-,32-,33-,34-/m0/s1 |
| InChI Key | RAUPUVQHUFXDQT-IYLLGVDMSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C42H62N10O9 |
| Molecular Weight | 851.00 g/mol |
| Exact Mass | 850.47012359 g/mol |
| Topological Polar Surface Area (TPSA) | 300.00 Ų |
| XlogP | 2.10 |
| Aeruginosin DA850 |
| CHEMBL175436 |
| BDBM50089687 |
| 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 | 99.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.58% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.77% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.27% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.54% | 97.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.98% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.76% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.56% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.37% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.25% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.93% | 93.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.86% | 97.64% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 91.71% | 88.10% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.52% | 93.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.97% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.87% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.84% | 100.00% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 89.35% | 92.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.22% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.92% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.71% | 96.47% |
| CHEMBL204 | P00734 | Thrombin | 86.18% | 96.01% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.06% | 92.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.04% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.39% | 98.75% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.20% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.98% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 84.77% | 96.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.97% | 95.50% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 83.89% | 88.42% |
| CHEMBL268 | P43235 | Cathepsin K | 83.69% | 96.85% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.22% | 96.61% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 83.20% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.03% | 82.69% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.61% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.18% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.98% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44387258 |
| LOTUS | LTS0171169 |
| wikiData | Q77420174 |