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-(10-methyldodec-3-enoylamino)propanoyl]amino]-2-methyl-4-oxobutanoic acid
| Internal ID | aa4d1ddf-0bf9-4d1a-9fef-106e8bf47120 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| 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-(10-methyldodec-3-enoylamino)propanoyl]amino]-2-methyl-4-oxobutanoic acid |
| SMILES (Canonical) | CCC(C)CCCCCC=CCC(=O)NC(CC(=O)O)C(=O)NC(C(C)C(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(C)C2C(=O)N3CCCCC3C(=O)N2 |
| SMILES (Isomeric) | CCC(C)CCCCCC=CCC(=O)NC(CC(=O)O)C(=O)NC(C(C)C(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(C)C2C(=O)N3CCCCC3C(=O)N2 |
| InChI | InChI=1S/C58H91N13O20/c1-8-30(4)18-13-11-9-10-12-14-21-39(72)63-36(26-44(79)80)51(83)68-46(31(5)58(90)91)54(86)65-35(25-43(77)78)50(82)60-27-40(73)64-34(24-42(75)76)49(81)61-28-41(74)66-47(32(6)59)55(87)67-45(29(2)3)56(88)71-23-17-20-38(71)52(84)62-33(7)48-57(89)70-22-16-15-19-37(70)53(85)69-48/h12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H,60,82)(H,61,81)(H,62,84)(H,63,72)(H,64,73)(H,65,86)(H,66,74)(H,67,87)(H,68,83)(H,69,85)(H,75,76)(H,77,78)(H,79,80)(H,90,91) |
| InChI Key | XBNDESPXQUOOBQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C58H91N13O20 |
| Molecular Weight | 1290.40 g/mol |
| Exact Mass | 1289.65033234 g/mol |
| Topological Polar Surface Area (TPSA) | 507.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -3.41 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 38 |
| 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-(10-methyldodec-3-enoylamino)propanoyl]amino]-2-methyl-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a1524140-86ad-11ee-8a92-91478d773922.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-(10-methyldodec-3-enoylamino)propanoyl]amino]-2-methyl-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7528 | 75.28% |
| Caco-2 | - | 0.8605 | 86.05% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.4423 | 44.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8183 | 81.83% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9175 | 91.75% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8342 | 83.42% |
| CYP3A4 substrate | + | 0.7347 | 73.47% |
| CYP2C9 substrate | - | 0.8081 | 80.81% |
| CYP2D6 substrate | - | 0.8216 | 82.16% |
| CYP3A4 inhibition | - | 0.9145 | 91.45% |
| CYP2C9 inhibition | - | 0.7765 | 77.65% |
| CYP2C19 inhibition | - | 0.8698 | 86.98% |
| CYP2D6 inhibition | - | 0.9256 | 92.56% |
| CYP1A2 inhibition | - | 0.9292 | 92.92% |
| CYP2C8 inhibition | + | 0.7241 | 72.41% |
| CYP inhibitory promiscuity | - | 0.9444 | 94.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6134 | 61.34% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.8961 | 89.61% |
| Skin irritation | - | 0.7678 | 76.78% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6470 | 64.70% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8778 | 87.78% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5894 | 58.94% |
| Acute Oral Toxicity (c) | III | 0.5892 | 58.92% |
| Estrogen receptor binding | + | 0.6717 | 67.17% |
| Androgen receptor binding | + | 0.7260 | 72.60% |
| Thyroid receptor binding | + | 0.5836 | 58.36% |
| Glucocorticoid receptor binding | + | 0.6707 | 67.07% |
| Aromatase binding | + | 0.7196 | 71.96% |
| PPAR gamma | + | 0.7624 | 76.24% |
| Honey bee toxicity | - | 0.7467 | 74.67% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9175 | 91.75% |
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 | 99.58% | 96.85% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.90% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.64% | 98.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.50% | 99.35% |
| CHEMBL204 | P00734 | Thrombin | 98.07% | 96.01% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.66% | 94.66% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.56% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.41% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.93% | 97.09% |
| CHEMBL3468 | P55210 | Caspase-7 | 96.91% | 95.68% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.74% | 98.24% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 96.51% | 82.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.43% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.78% | 90.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.30% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.18% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.10% | 93.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.57% | 94.45% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 94.30% | 88.42% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.27% | 97.64% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.87% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.25% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.25% | 94.75% |
| CHEMBL3776 | Q14790 | Caspase-8 | 91.24% | 97.06% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.06% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.69% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.62% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.32% | 95.56% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 89.13% | 95.52% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 88.97% | 98.94% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.94% | 96.31% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 88.03% | 96.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.89% | 96.90% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 87.77% | 90.24% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 87.57% | 82.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.46% | 93.18% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.32% | 95.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 86.86% | 96.76% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 86.34% | 92.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.10% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.75% | 93.03% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.69% | 97.23% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 85.50% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.49% | 95.50% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 85.18% | 96.67% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.50% | 89.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.17% | 99.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.15% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.12% | 92.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.04% | 90.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.89% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.63% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.42% | 88.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.22% | 98.10% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.88% | 97.50% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.61% | 97.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 81.58% | 96.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.13% | 97.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.05% | 91.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.94% | 89.34% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 80.89% | 97.29% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.05% | 92.97% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.05% | 93.33% |
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 | 162932662 |
| LOTUS | LTS0252484 |
| wikiData | Q105324580 |