H-DL-xiIle-DL-Leu-DL-Ser-DL-Ala-DL-Leu-DL-Leu-Gly-DL-Leu-DL-Leu-DL-Lys-DL-Ser-DL-Leu-NH2
| Internal ID | 39d553b4-2581-45f3-be64-8dc4aa7f5ebd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 6-amino-N-[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N)N |
| SMILES (Isomeric) | CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N)N |
| InChI | InChI=1S/C59H110N14O14/c1-16-36(14)48(61)59(87)71-44(26-35(12)13)56(84)73-45(28-74)57(85)64-37(15)50(78)68-42(24-33(8)9)55(83)69-40(22-31(4)5)51(79)63-27-47(76)65-41(23-32(6)7)53(81)70-43(25-34(10)11)54(82)66-38(19-17-18-20-60)52(80)72-46(29-75)58(86)67-39(49(62)77)21-30(2)3/h30-46,48,74-75H,16-29,60-61H2,1-15H3,(H2,62,77)(H,63,79)(H,64,85)(H,65,76)(H,66,82)(H,67,86)(H,68,78)(H,69,83)(H,70,81)(H,71,87)(H,72,80)(H,73,84) |
| InChI Key | SHPRPXRAIOGNNQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C59H110N14O14 |
| Molecular Weight | 1239.60 g/mol |
| Exact Mass | 1238.83259424 g/mol |
| Topological Polar Surface Area (TPSA) | 456.00 Ų |
| XlogP | 2.40 |
| 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 | 99.33% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.30% | 89.63% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.84% | 99.35% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.50% | 97.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 97.63% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 97.57% | 98.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.02% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.84% | 96.61% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 96.27% | 87.45% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 95.61% | 98.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.29% | 93.56% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 94.95% | 96.28% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 94.51% | 96.67% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.50% | 90.20% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.32% | 96.95% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 94.13% | 96.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.99% | 99.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 93.97% | 95.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.94% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.58% | 97.29% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 93.54% | 98.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.50% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.93% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.41% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.22% | 98.10% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 91.50% | 89.33% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.50% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.38% | 90.71% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 89.82% | 98.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.81% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.71% | 90.17% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 89.59% | 99.77% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 89.43% | 96.67% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.21% | 93.18% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 88.40% | 95.20% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.28% | 89.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.35% | 96.90% |
| CHEMBL3308 | P55212 | Caspase-6 | 86.18% | 97.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.71% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.07% | 95.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.80% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.32% | 91.19% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.24% | 94.66% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.32% | 86.67% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.39% | 91.38% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.13% | 92.32% |
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compound!
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| PubChem | 163085130 |
| LOTUS | LTS0101603 |
| wikiData | Q105253129 |