4-[[1-[[2-[[1-[[2-[[3-amino-1-[[1-[2-[1-(1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[3-carboxy-2-[[(E)-8-methyldec-3-enoyl]amino]propanoyl]amino]-2-methyl-4-oxobutanoic acid
| Internal ID | 7bba16c0-19fb-4d92-98f5-e885281c01ae |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 4-[[1-[[2-[[1-[[2-[[3-amino-1-[[1-[2-[1-(1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[3-carboxy-2-[[(E)-8-methyldec-3-enoyl]amino]propanoyl]amino]-2-methyl-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H87N13O20/c1-8-28(4)16-11-9-10-12-19-37(70)61-34(24-42(77)78)49(81)66-44(29(5)56(88)89)52(84)63-33(23-41(75)76)48(80)58-25-38(71)62-32(22-40(73)74)47(79)59-26-39(72)64-45(30(6)57)53(85)65-43(27(2)3)54(86)69-21-15-18-36(69)50(82)60-31(7)46-55(87)68-20-14-13-17-35(68)51(83)67-46/h10,12,27-36,43-46H,8-9,11,13-26,57H2,1-7H3,(H,58,80)(H,59,79)(H,60,82)(H,61,70)(H,62,71)(H,63,84)(H,64,72)(H,65,85)(H,66,81)(H,67,83)(H,73,74)(H,75,76)(H,77,78)(H,88,89)/b12-10+ |
| InChI Key | NSVOADCVNGGJGN-ZRDIBKRKSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C56H87N13O20 |
| Molecular Weight | 1262.40 g/mol |
| Exact Mass | 1261.61903222 g/mol |
| Topological Polar Surface Area (TPSA) | 507.00 Ų |
| XlogP | -4.00 |
| There are no found synonyms. |
![2D Structure of 4-[[1-[[2-[[1-[[2-[[3-amino-1-[[1-[2-[1-(1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[3-carboxy-2-[[(E)-8-methyldec-3-enoyl]amino]propanoyl]amino]-2-methyl-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f8c88e50-85cf-11ee-a37c-29606fdfdfc4.jpg "2D Structure of 4-[[1-[[2-[[1-[[2-[[3-amino-1-[[1-[2-[1-(1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-3-yl)ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[3-carboxy-2-[[(E)-8-methyldec-3-enoyl]amino]propanoyl]amino]-2-methyl-4-oxobutanoic acid")
| 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 | 99.96% | 98.95% |
| CHEMBL4801 | P29466 | Caspase-1 | 99.56% | 96.85% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.71% | 99.35% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.63% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.61% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.43% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.35% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.08% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.98% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.78% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 96.69% | 96.01% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.67% | 98.24% |
| CHEMBL3468 | P55210 | Caspase-7 | 96.58% | 95.68% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.43% | 90.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 96.43% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.46% | 93.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 94.45% | 88.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.23% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.64% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.87% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.68% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.86% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.47% | 89.63% |
| CHEMBL3776 | Q14790 | Caspase-8 | 91.02% | 97.06% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 90.39% | 96.31% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.25% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.81% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.62% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.62% | 91.19% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 89.62% | 96.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.49% | 95.56% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 89.16% | 95.52% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 88.29% | 96.76% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 87.77% | 90.24% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.73% | 95.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.70% | 96.90% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.46% | 93.18% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 86.98% | 82.50% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 86.58% | 98.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.20% | 90.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.10% | 99.18% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.01% | 89.50% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 85.79% | 96.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.61% | 93.03% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 85.01% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.95% | 96.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.69% | 97.23% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 84.52% | 92.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.98% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.45% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.14% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.65% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.39% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.13% | 97.14% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 81.12% | 96.67% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 80.53% | 96.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.50% | 88.56% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.23% | 92.12% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.12% | 97.05% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.02% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 5476823 |
| LOTUS | LTS0165115 |
| wikiData | Q105185261 |