(2R)-2-[[(2R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(trimethylazaniumyl)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]-methylamino]-5-hydroxy-5-oxopentanoate
| Internal ID | 6d67c1b6-1cfd-41cb-9ed0-b37096843736 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2R)-2-[[(2R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(trimethylazaniumyl)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]-methylamino]-5-hydroxy-5-oxopentanoate |
| SMILES (Canonical) | CC(C)C(C(=O)NC(C(C)C)C(=O)NC(CC(CNC(=NC)N)O)C(=O)N(C)C(CCC(=O)O)C(=O)[O-])NC(=O)C(CCCN=C(N)N)[N+](C)(C)C |
| SMILES (Isomeric) | CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C[C@H](CNC(=NC)N)O)C(=O)N(C)[C@H](CCC(=O)O)C(=O)[O-])NC(=O)[C@@H](CCCN=C(N)N)[N+](C)(C)C |
| InChI | InChI=1S/C32H61N11O9/c1-17(2)24(41-28(49)25(18(3)4)40-26(47)22(43(7,8)9)11-10-14-37-31(33)34)27(48)39-20(15-19(44)16-38-32(35)36-5)29(50)42(6)21(30(51)52)12-13-23(45)46/h17-22,24-25,44H,10-16H2,1-9H3,(H11-,33,34,35,36,37,38,39,40,41,45,46,47,48,49,51,52)/t19-,20-,21-,22-,24+,25+/m1/s1 |
| InChI Key | UPIPXZMMCHXSJO-AJKYEQNVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H61N11O9 |
| Molecular Weight | 743.90 g/mol |
| Exact Mass | 743.46537257 g/mol |
| Topological Polar Surface Area (TPSA) | 320.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -4.39 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[[(2R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(trimethylazaniumyl)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]-methylamino]-5-hydroxy-5-oxopentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f96c1f40-8641-11ee-8639-19898794b218.jpg "2D Structure of (2R)-2-[[(2R,4R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(trimethylazaniumyl)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]-methylamino]-5-hydroxy-5-oxopentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9839 | 98.39% |
| Caco-2 | - | 0.8653 | 86.53% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.6124 | 61.24% |
| OATP2B1 inhibitior | - | 0.5737 | 57.37% |
| OATP1B1 inhibitior | + | 0.8605 | 86.05% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8593 | 85.93% |
| P-glycoprotein inhibitior | + | 0.7126 | 71.26% |
| P-glycoprotein substrate | + | 0.8419 | 84.19% |
| CYP3A4 substrate | + | 0.6835 | 68.35% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8404 | 84.04% |
| 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 | - | 0.5847 | 58.47% |
| 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 | - | 0.9083 | 90.83% |
| Skin irritation | - | 0.7910 | 79.10% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6650 | 66.50% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5948 | 59.48% |
| skin sensitisation | - | 0.8522 | 85.22% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5313 | 53.13% |
| Acute Oral Toxicity (c) | III | 0.5873 | 58.73% |
| Estrogen receptor binding | + | 0.7885 | 78.85% |
| Androgen receptor binding | + | 0.5806 | 58.06% |
| Thyroid receptor binding | + | 0.5704 | 57.04% |
| Glucocorticoid receptor binding | + | 0.6121 | 61.21% |
| Aromatase binding | + | 0.6772 | 67.72% |
| PPAR gamma | + | 0.7158 | 71.58% |
| Honey bee toxicity | - | 0.7966 | 79.66% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| 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 | 99.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.87% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.29% | 83.82% |
| CHEMBL204 | P00734 | Thrombin | 97.08% | 96.01% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.82% | 93.67% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.68% | 94.66% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.24% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.01% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.98% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.30% | 99.17% |
| CHEMBL3468 | P55210 | Caspase-7 | 94.16% | 95.68% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 93.60% | 95.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.58% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 93.24% | 97.06% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.03% | 98.05% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.75% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.21% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.98% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.72% | 96.00% |
| CHEMBL4822 | P56817 | Beta-secretase 1 | 89.56% | 97.35% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 89.55% | 98.77% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.62% | 97.29% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.52% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.82% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.79% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.61% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.60% | 96.90% |
| CHEMBL3308 | P55212 | Caspase-6 | 87.49% | 97.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.06% | 99.35% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.70% | 85.31% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.38% | 96.37% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.95% | 94.33% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.64% | 96.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.27% | 98.59% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 84.12% | 98.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.62% | 90.20% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 83.34% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.24% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 82.92% | 97.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.73% | 93.18% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.47% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.45% | 92.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.15% | 91.19% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 82.13% | 97.29% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 81.72% | 96.67% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.46% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.04% | 85.14% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.43% | 97.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.35% | 93.00% |
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.
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| There are no matching plants. |
| PubChem | 163191403 |
| LOTUS | LTS0005416 |
| wikiData | Q105276816 |