Chilenopeptin A
| Internal ID | 1adcacb7-a3d1-4c4a-9e8d-56ae711d2a62 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide |
| SMILES (Canonical) | CC(C)CC(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)N)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)CO)NC(=O)C2CCCN2C(=O)C(C)(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C |
| SMILES (Isomeric) | CC(C)C[C@@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)CO)NC(=O)[C@@H]2CCCN2C(=O)C(C)(C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CO)NC(=O)C(C)(C)NC(=O)C |
| InChI | InChI=1S/C80H124N18O19/c1-43(2)36-53(60(104)84-48(41-99)38-46-26-21-20-22-27-46)89-68(112)75(8,9)92-62(106)51(31-33-58(81)102)87-69(113)76(10,11)96-71(115)78(14,15)93-63(107)52(32-34-59(82)103)88-70(114)77(12,13)97-72(116)79(16,17)94-64(108)54(37-44(3)4)86-66(110)57-30-25-35-98(57)73(117)80(18,19)95-65(109)55(39-47-40-83-50-29-24-23-28-49(47)50)85-61(105)56(42-100)90-67(111)74(6,7)91-45(5)101/h20-24,26-29,40,43-44,48,51-57,83,99-100H,25,30-39,41-42H2,1-19H3,(H2,81,102)(H2,82,103)(H,84,104)(H,85,105)(H,86,110)(H,87,113)(H,88,114)(H,89,112)(H,90,111)(H,91,101)(H,92,106)(H,93,107)(H,94,108)(H,95,109)(H,96,115)(H,97,116)/t48-,51-,52-,53-,54-,55-,56-,57-/m0/s1 |
| InChI Key | TUSWWJFRALTCTP-SLHOBPQGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C80H124N18O19 |
| Molecular Weight | 1641.90 g/mol |
| Exact Mass | 1640.92901380 g/mol |
| Topological Polar Surface Area (TPSA) | 570.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -1.77 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 44 |
| RefChem:125184 |
| (2S)-2-((2-((2-(((2S)-2-((2-((2-(((2S)-2-(((2S)-1-(2-(((2S)-2-(((2S)-2-((2-acetamido-2-methylpropanoyl)amino)-3-hydroxypropanoyl)amino)-3-(1H-indol-3-yl)propanoyl)amino)-2-methylpropanoyl)pyrrolidine-2-carbonyl)amino)-4-methylpentanoyl)amino)-2-methylpropanoyl)amino)-2-methylpropanoyl)amino)-5-amino-5-oxopentanoyl)amino)-2-methylpropanoyl)amino)-2-methylpropanoyl)amino)-N-(1-(((2S)-1-(((2S)-1-hydroxy-3-phenylpropan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)pentanediamide |
| CHEBI:227622 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8211 | 82.11% |
| Caco-2 | - | 0.8615 | 86.15% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4957 | 49.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8601 | 86.01% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.7679 | 76.79% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9643 | 96.43% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8689 | 86.89% |
| CYP3A4 substrate | + | 0.7528 | 75.28% |
| CYP2C9 substrate | + | 0.5775 | 57.75% |
| CYP2D6 substrate | - | 0.8178 | 81.78% |
| CYP3A4 inhibition | + | 0.6964 | 69.64% |
| CYP2C9 inhibition | - | 0.7202 | 72.02% |
| CYP2C19 inhibition | - | 0.6307 | 63.07% |
| CYP2D6 inhibition | - | 0.8621 | 86.21% |
| CYP1A2 inhibition | - | 0.8308 | 83.08% |
| CYP2C8 inhibition | + | 0.6319 | 63.19% |
| CYP inhibitory promiscuity | - | 0.7043 | 70.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6037 | 60.37% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7935 | 79.35% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7228 | 72.28% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5371 | 53.71% |
| skin sensitisation | - | 0.8776 | 87.76% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8228 | 82.28% |
| Acute Oral Toxicity (c) | III | 0.6285 | 62.85% |
| Estrogen receptor binding | - | 0.5905 | 59.05% |
| Androgen receptor binding | + | 0.7135 | 71.35% |
| Thyroid receptor binding | + | 0.7964 | 79.64% |
| Glucocorticoid receptor binding | + | 0.8420 | 84.20% |
| Aromatase binding | + | 0.8133 | 81.33% |
| PPAR gamma | + | 0.7846 | 78.46% |
| Honey bee toxicity | - | 0.7487 | 74.87% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.7237 | 72.37% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.96% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.89% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.24% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.70% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.13% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.78% | 97.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 95.52% | 83.10% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 95.46% | 91.81% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.97% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.47% | 95.56% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.41% | 98.24% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 94.13% | 95.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.51% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.18% | 95.89% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 92.57% | 100.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 92.26% | 96.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.21% | 97.14% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.03% | 96.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.34% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.99% | 100.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 90.49% | 96.28% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.92% | 93.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.75% | 89.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.72% | 90.08% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 89.64% | 96.31% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 89.54% | 92.12% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 89.21% | 98.89% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.09% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.70% | 94.45% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.68% | 88.42% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 88.51% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.29% | 97.23% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.49% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.02% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.54% | 100.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 85.51% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.44% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.36% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 85.16% | 97.50% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 83.57% | 98.94% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.46% | 95.00% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 82.86% | 92.80% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.69% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.68% | 99.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.00% | 94.45% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.56% | 95.83% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.46% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.06% | 96.95% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.49% | 93.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.27% | 96.90% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.18% | 95.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.14% | 82.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139589608 |
| LOTUS | LTS0179624 |
| wikiData | Q105265023 |