Argimicin A
| Internal ID | 5effc5e3-b3d5-49f8-8f0a-7fd62f078eea |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | [(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S,4R)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-methylamino]-4-hydroxy-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-trimethylazanium |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H62N12O8/c1-17(2)24(42-28(49)25(18(3)4)41-26(47)22(44(7,8)9)11-10-14-38-31(34)35)27(48)40-20(15-19(45)16-39-32(36)37-5)29(50)43(6)21(30(51)52)12-13-23(33)46/h17-22,24-25,45H,10-16H2,1-9H3,(H12-,33,34,35,36,37,38,39,40,41,42,46,47,48,49,51,52)/p+1/t19-,20+,21+,22-,24-,25+/m1/s1 |
| InChI Key | AJXRMWZKJMAIRX-AMNJKWLFSA-O |
| Popularity | 4 references in papers |
| Molecular Formula | C32H63N12O8+ |
| Molecular Weight | 743.90 g/mol |
| Exact Mass | 743.48918201 g/mol |
| Topological Polar Surface Area (TPSA) | 323.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -3.66 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 23 |
| RefChem:916155 |
| 321846-46-2 |
| CHEBI:220867 |
| [(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S,4R)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-methylamino]-4-hydroxy-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-trimethylazanium |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9839 | 98.39% |
| Caco-2 | - | 0.8651 | 86.51% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.6124 | 61.24% |
| OATP2B1 inhibitior | - | 0.5720 | 57.20% |
| OATP1B1 inhibitior | + | 0.8673 | 86.73% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7679 | 76.79% |
| P-glycoprotein inhibitior | + | 0.7243 | 72.43% |
| P-glycoprotein substrate | + | 0.8491 | 84.91% |
| CYP3A4 substrate | + | 0.6792 | 67.92% |
| CYP2C9 substrate | - | 0.5961 | 59.61% |
| CYP2D6 substrate | - | 0.8342 | 83.42% |
| CYP3A4 inhibition | - | 0.8917 | 89.17% |
| CYP2C9 inhibition | - | 0.8310 | 83.10% |
| CYP2C19 inhibition | - | 0.7706 | 77.06% |
| CYP2D6 inhibition | - | 0.8885 | 88.85% |
| CYP1A2 inhibition | - | 0.8362 | 83.62% |
| CYP2C8 inhibition | - | 0.6452 | 64.52% |
| CYP inhibitory promiscuity | - | 0.9916 | 99.16% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6432 | 64.32% |
| Eye corrosion | - | 0.9764 | 97.64% |
| Eye irritation | - | 0.9095 | 90.95% |
| Skin irritation | - | 0.7910 | 79.10% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6446 | 64.46% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5948 | 59.48% |
| skin sensitisation | - | 0.8522 | 85.22% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5526 | 55.26% |
| Acute Oral Toxicity (c) | III | 0.5873 | 58.73% |
| Estrogen receptor binding | + | 0.7867 | 78.67% |
| Androgen receptor binding | + | 0.5860 | 58.60% |
| Thyroid receptor binding | + | 0.5734 | 57.34% |
| Glucocorticoid receptor binding | + | 0.6356 | 63.56% |
| Aromatase binding | + | 0.7029 | 70.29% |
| PPAR gamma | + | 0.7203 | 72.03% |
| Honey bee toxicity | - | 0.7970 | 79.70% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.9401 | 94.01% |
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 | 99.23% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 98.88% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.68% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.25% | 96.47% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.85% | 93.67% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.88% | 96.38% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.71% | 96.61% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.59% | 99.35% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.55% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.35% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.97% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 93.97% | 95.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.45% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.90% | 99.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.55% | 90.24% |
| CHEMBL3776 | Q14790 | Caspase-8 | 91.75% | 97.06% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.39% | 98.05% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 91.08% | 87.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.01% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.91% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 90.79% | 98.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.05% | 85.31% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.90% | 97.29% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.72% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.55% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.33% | 96.00% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 89.32% | 98.77% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.02% | 98.75% |
| CHEMBL3308 | P55212 | Caspase-6 | 88.28% | 97.56% |
| CHEMBL4822 | P56817 | Beta-secretase 1 | 87.75% | 97.35% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 87.74% | 98.33% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 87.31% | 95.52% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 86.67% | 96.67% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.42% | 94.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.40% | 96.37% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.31% | 93.00% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 85.35% | 98.94% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 85.24% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.98% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.40% | 91.11% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 83.70% | 97.88% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.66% | 96.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.21% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.90% | 96.90% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.52% | 98.59% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.85% | 92.29% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.86% | 93.10% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.39% | 96.00% |
| CHEMBL3468 | P55210 | Caspase-7 | 80.29% | 95.68% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588870 |
| LOTUS | LTS0027920 |
| wikiData | Q104913456 |