2-Oxo-4-hydroxyarginine
| Internal ID | 90a714d3-87d5-494e-90bc-cdeadebfdd85 |
| Taxonomy | Organic acids and derivatives > Keto acids and derivatives > Short-chain keto acids and derivatives |
| IUPAC Name | 5-(diaminomethylideneamino)-4-hydroxy-2-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H11N3O4/c7-6(8)9-2-3(10)1-4(11)5(12)13/h3,10H,1-2H2,(H,12,13)(H4,7,8,9) |
| InChI Key | RPBOKETVUMOUHD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C6H11N3O4 |
| Molecular Weight | 189.17 g/mol |
| Exact Mass | 189.07495584 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | -2.60 |
| Atomic LogP (AlogP) | -2.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 2-Oxo-4-hydroxyarginine |
| 2-Keto-4-hydroxyarginine2-oxo-4-hydroxy-5 guanidinovaleric acid |
| DTXSID60982717 |
| 5-Carbamimidamido-4-hydroxy-2-oxopentanoic acid |
| Pentanoic acid, 5-((aminoiminomethyl)amino)-4-hydroxy-2-oxo- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7427 | 74.27% |
| Caco-2 | - | 0.8688 | 86.88% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7356 | 73.56% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9367 | 93.67% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9625 | 96.25% |
| P-glycoprotein inhibitior | - | 0.9791 | 97.91% |
| P-glycoprotein substrate | - | 0.9302 | 93.02% |
| CYP3A4 substrate | - | 0.6974 | 69.74% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8239 | 82.39% |
| CYP3A4 inhibition | - | 0.9007 | 90.07% |
| CYP2C9 inhibition | - | 0.9408 | 94.08% |
| CYP2C19 inhibition | - | 0.9283 | 92.83% |
| CYP2D6 inhibition | - | 0.9195 | 91.95% |
| CYP1A2 inhibition | - | 0.9125 | 91.25% |
| CYP2C8 inhibition | - | 0.9763 | 97.63% |
| CYP inhibitory promiscuity | - | 0.9969 | 99.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7911 | 79.11% |
| Carcinogenicity (trinary) | Non-required | 0.6114 | 61.14% |
| Eye corrosion | - | 0.9694 | 96.94% |
| Eye irritation | + | 0.7080 | 70.80% |
| Skin irritation | - | 0.7753 | 77.53% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7947 | 79.47% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6192 | 61.92% |
| skin sensitisation | - | 0.8808 | 88.08% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5622 | 56.22% |
| Acute Oral Toxicity (c) | III | 0.5134 | 51.34% |
| Estrogen receptor binding | - | 0.8094 | 80.94% |
| Androgen receptor binding | - | 0.7530 | 75.30% |
| Thyroid receptor binding | - | 0.7010 | 70.10% |
| Glucocorticoid receptor binding | - | 0.7990 | 79.90% |
| Aromatase binding | - | 0.7910 | 79.10% |
| PPAR gamma | - | 0.6862 | 68.62% |
| Honey bee toxicity | - | 0.9113 | 91.13% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.9477 | 94.77% |
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 | 94.25% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.74% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.76% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.63% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.03% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.39% | 85.14% |
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 | 191726 |
| LOTUS | LTS0063567 |
| wikiData | Q82969536 |