Tsushimycin
| Internal ID | bb87bd63-2d32-4822-a687-deabb0f0e373 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3S)-4-[[(3S,7S,13S,16R,22S,28S,31S,34R)-16-(1-aminoethyl)-31-(1-carboxyethyl)-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(Z)-12-methyltridec-3-enoyl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | CC1C(C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)C(C)C)C(C)N)CC(=O)O)CC(=O)O)C(C)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CC=CCCCCCCCC(C)C |
| SMILES (Isomeric) | CC1[C@@H](C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)C(C)C)C(C)N)CC(=O)O)CC(=O)O)C(C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C/C=C\CCCCCCCC(C)C |
| InChI | InChI=1S/C59H93N13O20/c1-30(2)19-14-12-10-8-9-11-13-15-22-40(73)64-37(27-45(80)81)52(84)70-49-34(7)63-53(85)39-21-18-24-72(39)57(89)46(31(3)4)68-56(88)48(33(6)60)67-42(75)29-62-50(82)35(25-43(76)77)65-41(74)28-61-51(83)36(26-44(78)79)66-55(87)47(32(5)59(91)92)69-54(86)38-20-16-17-23-71(38)58(49)90/h13,15,30-39,46-49H,8-12,14,16-29,60H2,1-7H3,(H,61,83)(H,62,82)(H,63,85)(H,64,73)(H,65,74)(H,66,87)(H,67,75)(H,68,88)(H,69,86)(H,70,84)(H,76,77)(H,78,79)(H,80,81)(H,91,92)/b15-13-/t32?,33?,34?,35-,36-,37-,38+,39-,46-,47-,48+,49-/m0/s1 |
| InChI Key | BYWOWQCRVFUOLF-AQZAFBPESA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C59H93N13O20 |
| Molecular Weight | 1304.40 g/mol |
| Exact Mass | 1303.66598241 g/mol |
| Topological Polar Surface Area (TPSA) | 507.00 Ų |
| XlogP | -2.30 |
| 11054-63-0 |
| 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 | 99.41% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.95% | 99.35% |
| CHEMBL4801 | P29466 | Caspase-1 | 98.94% | 96.85% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.53% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.83% | 95.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 97.14% | 91.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 96.34% | 93.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 95.55% | 96.11% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 95.35% | 92.97% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.31% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.97% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.89% | 90.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 93.69% | 97.05% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.55% | 82.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.47% | 90.17% |
| CHEMBL4071 | P08311 | Cathepsin G | 93.16% | 94.64% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.67% | 95.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.02% | 98.33% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.89% | 99.18% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.53% | 96.90% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.85% | 94.66% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.41% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.39% | 94.45% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.13% | 98.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.88% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.19% | 89.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.94% | 93.03% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.86% | 90.24% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.84% | 90.93% |
| CHEMBL3468 | P55210 | Caspase-7 | 86.66% | 95.68% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 85.56% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.54% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.41% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.71% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.56% | 97.64% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.41% | 96.03% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 83.75% | 96.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.62% | 96.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.57% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.46% | 98.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.42% | 95.56% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 83.04% | 90.24% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.96% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.17% | 94.33% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.53% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.35% | 91.19% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.30% | 97.86% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.87% | 88.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72201064 |
| LOTUS | LTS0080215 |
| wikiData | Q104950025 |