(2R)-2-amino-4-[(2-amino-2-iminoethyl)amino]butanoic acid
| Internal ID | 165f111f-8730-4d53-bfa9-77d34cbb02a5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > D-alpha-amino acids |
| IUPAC Name | (2R)-2-amino-4-[(2-amino-2-iminoethyl)amino]butanoic acid |
| SMILES (Canonical) | C(CNCC(=N)N)C(C(=O)O)N |
| SMILES (Isomeric) | C(CNCC(=N)N)[C@H](C(=O)O)N |
| InChI | InChI=1S/C6H14N4O2/c7-4(6(11)12)1-2-10-3-5(8)9/h4,10H,1-3,7H2,(H3,8,9)(H,11,12)/t4-/m1/s1 |
| InChI Key | OBBGOBVJGCAAOZ-SCSAIBSYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H14N4O2 |
| Molecular Weight | 174.20 g/mol |
| Exact Mass | 174.11167570 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | -4.40 |
| Atomic LogP (AlogP) | -1.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2R)-2-amino-4-[(2-amino-2-iminoethyl)amino]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/07/2r-2-amino-4-2-amino-2-iminoethylaminobutanoic-acid.jpg "2D Structure of (2R)-2-amino-4-[(2-amino-2-iminoethyl)amino]butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7326 | 73.26% |
| Caco-2 | - | 0.9062 | 90.62% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6088 | 60.88% |
| OATP2B1 inhibitior | - | 0.8469 | 84.69% |
| OATP1B1 inhibitior | + | 0.9651 | 96.51% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9546 | 95.46% |
| P-glycoprotein inhibitior | - | 0.9874 | 98.74% |
| P-glycoprotein substrate | - | 0.8114 | 81.14% |
| CYP3A4 substrate | - | 0.7058 | 70.58% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.7657 | 76.57% |
| CYP3A4 inhibition | - | 0.9492 | 94.92% |
| CYP2C9 inhibition | - | 0.8969 | 89.69% |
| CYP2C19 inhibition | - | 0.8788 | 87.88% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.7786 | 77.86% |
| CYP2C8 inhibition | - | 0.9755 | 97.55% |
| CYP inhibitory promiscuity | - | 0.9961 | 99.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6147 | 61.47% |
| Eye corrosion | - | 0.9558 | 95.58% |
| Eye irritation | - | 0.9364 | 93.64% |
| Skin irritation | - | 0.6633 | 66.33% |
| Skin corrosion | - | 0.8312 | 83.12% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8171 | 81.71% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.7226 | 72.26% |
| skin sensitisation | - | 0.8220 | 82.20% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6405 | 64.05% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8370 | 83.70% |
| Acute Oral Toxicity (c) | III | 0.5725 | 57.25% |
| Estrogen receptor binding | - | 0.9495 | 94.95% |
| Androgen receptor binding | - | 0.8901 | 89.01% |
| Thyroid receptor binding | - | 0.8400 | 84.00% |
| Glucocorticoid receptor binding | - | 0.7979 | 79.79% |
| Aromatase binding | - | 0.8539 | 85.39% |
| PPAR gamma | - | 0.6547 | 65.47% |
| Honey bee toxicity | - | 0.9645 | 96.45% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.9634 | 96.34% |
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 | 95.40% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.67% | 90.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.17% | 97.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.47% | 99.17% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 90.99% | 96.03% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.09% | 92.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.86% | 99.35% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 86.12% | 97.88% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.83% | 83.82% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.92% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.84% | 94.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.72% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.61% | 94.33% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 81.80% | 93.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.35% | 95.00% |
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compound!
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