3-Methyl arginine
| Internal ID | 2d57f6b5-b167-4f89-a5dd-0ec7512c554e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 2-amino-5-(diaminomethylideneamino)-3-methylpentanoic acid |
| SMILES (Canonical) | CC(CCN=C(N)N)C(C(=O)O)N |
| SMILES (Isomeric) | CC(CCN=C(N)N)C(C(=O)O)N |
| InChI | InChI=1S/C7H16N4O2/c1-4(5(8)6(12)13)2-3-11-7(9)10/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11) |
| InChI Key | VRWSVIUPXSFVFZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H16N4O2 |
| Molecular Weight | 188.23 g/mol |
| Exact Mass | 188.12732577 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | -3.80 |
| Atomic LogP (AlogP) | -1.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 3-MeArg |
| 3-Methyl-arg |
| RefChem:94676 |
| 2-Amino-5-carbamimidamido-3-methylpentanoate |
| 2-Amino-5-carbamimidamido-3-methylpentanoic acid |
| 2-Amino-5-(diaminomethylideneamino)-3-methylpentanoate |
| 2-amino-5-(diaminomethylideneamino)-3-methylpentanoic acid |
| SCHEMBL21525434 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9496 | 94.96% |
| Caco-2 | - | 0.7407 | 74.07% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5745 | 57.45% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9432 | 94.32% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9463 | 94.63% |
| P-glycoprotein inhibitior | - | 0.9815 | 98.15% |
| P-glycoprotein substrate | - | 0.8878 | 88.78% |
| CYP3A4 substrate | - | 0.6713 | 67.13% |
| CYP2C9 substrate | + | 0.6310 | 63.10% |
| CYP2D6 substrate | - | 0.8014 | 80.14% |
| CYP3A4 inhibition | - | 0.9297 | 92.97% |
| CYP2C9 inhibition | - | 0.7669 | 76.69% |
| CYP2C19 inhibition | - | 0.7670 | 76.70% |
| CYP2D6 inhibition | - | 0.7833 | 78.33% |
| CYP1A2 inhibition | - | 0.7977 | 79.77% |
| CYP2C8 inhibition | - | 0.9881 | 98.81% |
| CYP inhibitory promiscuity | - | 0.9925 | 99.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6917 | 69.17% |
| Eye corrosion | - | 0.9744 | 97.44% |
| Eye irritation | - | 0.8217 | 82.17% |
| Skin irritation | - | 0.7747 | 77.47% |
| Skin corrosion | - | 0.7796 | 77.96% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7985 | 79.85% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8210 | 82.10% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5626 | 56.26% |
| Acute Oral Toxicity (c) | III | 0.4627 | 46.27% |
| Estrogen receptor binding | - | 0.8742 | 87.42% |
| Androgen receptor binding | - | 0.7817 | 78.17% |
| Thyroid receptor binding | - | 0.8305 | 83.05% |
| Glucocorticoid receptor binding | - | 0.7510 | 75.10% |
| Aromatase binding | - | 0.8116 | 81.16% |
| PPAR gamma | - | 0.7537 | 75.37% |
| Honey bee toxicity | - | 0.9650 | 96.50% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.9100 | 91.00% |
| Fish aquatic toxicity | - | 0.6939 | 69.39% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.18% | 96.09% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 95.81% | 97.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.61% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.34% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.38% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.12% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.59% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.40% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.95% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.19% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.56% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.32% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46173348 |
| LOTUS | LTS0048390 |
| wikiData | Q104199736 |