(2S)-2-amino-5-[[amino-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]amino]methylidene]amino]pentanoic acid
| Internal ID | 8fa14fe7-bbc4-4655-bf85-72c06a91cc48 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Arginine and derivatives |
| IUPAC Name | (2S)-2-amino-5-[[amino-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]amino]methylidene]amino]pentanoic acid |
| SMILES (Canonical) | COC(=CC1=CC=C(C=C1)O)C(=O)NC(=NCCCC(C(=O)O)N)N |
| SMILES (Isomeric) | CO/C(=C\C1=CC=C(C=C1)O)/C(=O)NC(=NCCC[C@@H](C(=O)O)N)N |
| InChI | InChI=1S/C16H22N4O5/c1-25-13(9-10-4-6-11(21)7-5-10)14(22)20-16(18)19-8-2-3-12(17)15(23)24/h4-7,9,12,21H,2-3,8,17H2,1H3,(H,23,24)(H3,18,19,20,22)/b13-9-/t12-/m0/s1 |
| InChI Key | SNFGUGSXAVPFIN-VWLVURMCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22N4O5 |
| Molecular Weight | 350.37 g/mol |
| Exact Mass | 350.15901982 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | 0.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2S)-2-amino-5-[[amino-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]amino]methylidene]amino]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/48abc650-852d-11ee-87b2-55ab97ad9e14.jpg "2D Structure of (2S)-2-amino-5-[[amino-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]amino]methylidene]amino]pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7337 | 73.37% |
| Caco-2 | - | 0.8158 | 81.58% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8617 | 86.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9268 | 92.68% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6031 | 60.31% |
| P-glycoprotein inhibitior | - | 0.8138 | 81.38% |
| P-glycoprotein substrate | - | 0.6027 | 60.27% |
| CYP3A4 substrate | + | 0.5350 | 53.50% |
| CYP2C9 substrate | - | 0.8085 | 80.85% |
| CYP2D6 substrate | - | 0.7929 | 79.29% |
| CYP3A4 inhibition | - | 0.8693 | 86.93% |
| CYP2C9 inhibition | - | 0.8029 | 80.29% |
| CYP2C19 inhibition | - | 0.8008 | 80.08% |
| CYP2D6 inhibition | - | 0.9024 | 90.24% |
| CYP1A2 inhibition | - | 0.7883 | 78.83% |
| CYP2C8 inhibition | - | 0.5867 | 58.67% |
| CYP inhibitory promiscuity | - | 0.9652 | 96.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8011 | 80.11% |
| Carcinogenicity (trinary) | Non-required | 0.6287 | 62.87% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9912 | 99.12% |
| Skin irritation | - | 0.7747 | 77.47% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4047 | 40.47% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5550 | 55.50% |
| skin sensitisation | - | 0.8396 | 83.96% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4792 | 47.92% |
| Acute Oral Toxicity (c) | III | 0.6434 | 64.34% |
| Estrogen receptor binding | + | 0.8907 | 89.07% |
| Androgen receptor binding | + | 0.6468 | 64.68% |
| Thyroid receptor binding | + | 0.7690 | 76.90% |
| Glucocorticoid receptor binding | + | 0.7921 | 79.21% |
| Aromatase binding | + | 0.6175 | 61.75% |
| PPAR gamma | + | 0.6982 | 69.82% |
| Honey bee toxicity | - | 0.9402 | 94.02% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.29% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.94% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.26% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.83% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.83% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.03% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.04% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.69% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.08% | 90.20% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.86% | 93.10% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.38% | 94.08% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.44% | 91.79% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.68% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.56% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.82% | 89.62% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.24% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.12% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.46% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.24% | 95.89% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.17% | 92.29% |
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 | 163056741 |
| LOTUS | LTS0110866 |
| wikiData | Q105256390 |