Brunsvicamide C
| Internal ID | 4c4ef31b-3095-4a57-9968-b6cc4afd2381 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (2R,3R)-2-[[(3S,6R,9S,12S,15S)-3-benzyl-6-[2-(2-formamidophenyl)-2-oxoethyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)C(C)C)CC(C)C)C)CC(=O)C2=CC=CC=C2NC=O)CC3=CC=CC=C3 |
| SMILES (Isomeric) | CC[C@@H](C)[C@H](C(=O)O)NC(=O)N[C@H]1CCCCNC(=O)[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)CC(C)C)C)CC(=O)C2=CC=CC=C2NC=O)CC3=CC=CC=C3 |
| InChI | InChI=1S/C45H64N8O10/c1-8-28(6)38(44(61)62)52-45(63)50-32-20-14-15-21-46-39(56)33(23-29-16-10-9-11-17-29)48-41(58)35(24-36(55)30-18-12-13-19-31(30)47-25-54)53(7)43(60)34(22-26(2)3)49-42(59)37(27(4)5)51-40(32)57/h9-13,16-19,25-28,32-35,37-38H,8,14-15,20-24H2,1-7H3,(H,46,56)(H,47,54)(H,48,58)(H,49,59)(H,51,57)(H,61,62)(H2,50,52,63)/t28-,32+,33+,34+,35-,37+,38-/m1/s1 |
| InChI Key | HQMATMGVGJKSPD-MMHNDARSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C45H64N8O10 |
| Molecular Weight | 877.00 g/mol |
| Exact Mass | 876.47454027 g/mol |
| Topological Polar Surface Area (TPSA) | 261.00 Ų |
| XlogP | 4.60 |
| DTXSID101335255 |
| 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 | 99.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.99% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.57% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 97.38% | 93.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.32% | 83.82% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.32% | 95.93% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 92.76% | 88.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.46% | 95.56% |
| CHEMBL268 | P43235 | Cathepsin K | 91.54% | 96.85% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.60% | 93.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.58% | 93.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.65% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.81% | 90.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.60% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.57% | 97.09% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.47% | 95.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.34% | 93.03% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 87.16% | 90.65% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.62% | 98.57% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.91% | 89.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.58% | 94.45% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 85.43% | 85.83% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.43% | 97.14% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.37% | 98.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.22% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.90% | 88.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.31% | 89.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.49% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.20% | 99.23% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.43% | 89.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.41% | 90.71% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.37% | 92.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.21% | 98.75% |
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compound!
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| PubChem | 146682035 |
| LOTUS | LTS0075811 |
| wikiData | Q105032307 |