(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(trimethylazaniumyl)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]-methylamino]-5-oxopentanoate
| Internal ID | e544c469-c512-42a4-8cbb-04bb83f6e890 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(trimethylazaniumyl)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]-methylamino]-5-oxopentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H62N12O7/c1-18(2)24(42-28(48)25(19(3)4)41-26(46)22(44(7,8)9)13-11-16-38-31(34)35)27(47)40-20(12-10-17-39-32(36)37-5)29(49)43(6)21(30(50)51)14-15-23(33)45/h18-22,24-25H,10-17H2,1-9H3,(H12-,33,34,35,36,37,38,39,40,41,42,45,46,47,48,50,51)/t20-,21+,22-,24-,25+/m1/s1 |
| InChI Key | GXKVGBQZNNNUAK-SXNDVHNNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H62N12O7 |
| Molecular Weight | 726.90 g/mol |
| Exact Mass | 726.48644236 g/mol |
| Topological Polar Surface Area (TPSA) | 306.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -3.96 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of (2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(trimethylazaniumyl)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]-methylamino]-5-oxopentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/unk-val-d-val-d-argme-nmegln-oh.jpg "2D Structure of (2S)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(trimethylazaniumyl)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]-methylamino]-5-oxopentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9509 | 95.09% |
| Caco-2 | - | 0.8635 | 86.35% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.7047 | 70.47% |
| OATP2B1 inhibitior | + | 0.5672 | 56.72% |
| OATP1B1 inhibitior | + | 0.8705 | 87.05% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5979 | 59.79% |
| P-glycoprotein inhibitior | + | 0.7352 | 73.52% |
| P-glycoprotein substrate | + | 0.8407 | 84.07% |
| CYP3A4 substrate | + | 0.6759 | 67.59% |
| CYP2C9 substrate | - | 0.5937 | 59.37% |
| CYP2D6 substrate | - | 0.8466 | 84.66% |
| CYP3A4 inhibition | - | 0.8900 | 89.00% |
| CYP2C9 inhibition | - | 0.8289 | 82.89% |
| CYP2C19 inhibition | - | 0.7665 | 76.65% |
| CYP2D6 inhibition | - | 0.8973 | 89.73% |
| CYP1A2 inhibition | - | 0.8560 | 85.60% |
| CYP2C8 inhibition | - | 0.6687 | 66.87% |
| CYP inhibitory promiscuity | - | 0.9924 | 99.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6446 | 64.46% |
| Eye corrosion | - | 0.9723 | 97.23% |
| Eye irritation | - | 0.9101 | 91.01% |
| Skin irritation | - | 0.7918 | 79.18% |
| Skin corrosion | - | 0.9330 | 93.30% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6801 | 68.01% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6448 | 64.48% |
| skin sensitisation | - | 0.8578 | 85.78% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5792 | 57.92% |
| Acute Oral Toxicity (c) | III | 0.6035 | 60.35% |
| Estrogen receptor binding | + | 0.8003 | 80.03% |
| Androgen receptor binding | + | 0.5716 | 57.16% |
| Thyroid receptor binding | + | 0.5843 | 58.43% |
| Glucocorticoid receptor binding | + | 0.6303 | 63.03% |
| Aromatase binding | + | 0.7064 | 70.64% |
| PPAR gamma | + | 0.7124 | 71.24% |
| Honey bee toxicity | - | 0.8094 | 80.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.8507 | 85.07% |
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 | 98.92% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.87% | 83.82% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.85% | 93.67% |
| CHEMBL204 | P00734 | Thrombin | 98.02% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.99% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.69% | 96.38% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.37% | 96.61% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 96.03% | 95.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.96% | 94.66% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.76% | 98.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.92% | 96.47% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.67% | 98.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.66% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.87% | 99.17% |
| CHEMBL3468 | P55210 | Caspase-7 | 93.71% | 95.68% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 93.40% | 98.33% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 92.94% | 93.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.80% | 98.59% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.44% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.39% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.27% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.78% | 90.71% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 90.71% | 96.25% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 89.90% | 98.94% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.58% | 87.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.53% | 90.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.79% | 98.75% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.50% | 95.17% |
| CHEMBL3776 | Q14790 | Caspase-8 | 88.13% | 97.06% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 86.79% | 98.77% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.51% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.08% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.40% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.02% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.76% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 83.72% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.64% | 93.03% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 83.63% | 96.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.48% | 90.08% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 83.45% | 96.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.69% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.41% | 95.56% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.91% | 96.37% |
| CHEMBL3308 | P55212 | Caspase-6 | 81.40% | 97.56% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 81.38% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.16% | 91.81% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.14% | 91.19% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.14% | 93.18% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.07% | 85.31% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 80.92% | 95.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.89% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.60% | 94.45% |
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.
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| There are no matching plants. |
| PubChem | 163188011 |
| LOTUS | LTS0225678 |
| wikiData | Q105023159 |