(4S)-4-amino-5-[[2-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
| Internal ID | 823b3a5c-4671-4f21-8de8-6b8a96e2eae5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (4S)-4-amino-5-[[2-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | C1=CC(=CC=C1C=CNC(=O)CNC(=O)C(CCC(=O)O)N)O |
| SMILES (Isomeric) | C1=CC(=CC=C1/C=C/NC(=O)CNC(=O)[C@H](CCC(=O)O)N)O |
| InChI | InChI=1S/C15H19N3O5/c16-12(5-6-14(21)22)15(23)18-9-13(20)17-8-7-10-1-3-11(19)4-2-10/h1-4,7-8,12,19H,5-6,9,16H2,(H,17,20)(H,18,23)(H,21,22)/b8-7+/t12-/m0/s1 |
| InChI Key | DHVZUWTVYSXYQE-GUOLPTJISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H19N3O5 |
| Molecular Weight | 321.33 g/mol |
| Exact Mass | 321.13247072 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -0.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (4S)-4-amino-5-[[2-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4s-4-amino-5-2-e-2-4-hydroxyphenylethenylamino-2-oxoethylamino-5-oxopentanoic-acid.jpg "2D Structure of (4S)-4-amino-5-[[2-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8887 | 88.87% |
| Caco-2 | - | 0.6711 | 67.11% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7718 | 77.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9131 | 91.31% |
| OATP1B3 inhibitior | + | 0.9511 | 95.11% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6937 | 69.37% |
| P-glycoprotein inhibitior | - | 0.8730 | 87.30% |
| P-glycoprotein substrate | - | 0.7785 | 77.85% |
| CYP3A4 substrate | - | 0.5450 | 54.50% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.7682 | 76.82% |
| CYP3A4 inhibition | - | 0.7957 | 79.57% |
| CYP2C9 inhibition | - | 0.9249 | 92.49% |
| CYP2C19 inhibition | - | 0.8403 | 84.03% |
| CYP2D6 inhibition | - | 0.8878 | 88.78% |
| CYP1A2 inhibition | - | 0.9226 | 92.26% |
| CYP2C8 inhibition | - | 0.6448 | 64.48% |
| CYP inhibitory promiscuity | - | 0.9753 | 97.53% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6955 | 69.55% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9757 | 97.57% |
| Skin irritation | - | 0.7927 | 79.27% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6303 | 63.03% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5502 | 55.02% |
| skin sensitisation | - | 0.8761 | 87.61% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8606 | 86.06% |
| Acute Oral Toxicity (c) | III | 0.6833 | 68.33% |
| Estrogen receptor binding | + | 0.6183 | 61.83% |
| Androgen receptor binding | + | 0.7282 | 72.82% |
| Thyroid receptor binding | + | 0.5836 | 58.36% |
| Glucocorticoid receptor binding | + | 0.7325 | 73.25% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7752 | 77.52% |
| Honey bee toxicity | - | 0.9025 | 90.25% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.5564 | 55.64% |
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 | 97.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.80% | 98.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.64% | 99.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.30% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.65% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.65% | 90.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.59% | 93.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.94% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.91% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.84% | 83.82% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.42% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.77% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.47% | 92.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.93% | 95.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 86.34% | 89.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.55% | 100.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.90% | 96.67% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.15% | 97.21% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.77% | 85.00% |
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 | 11823397 |
| LOTUS | LTS0097772 |
| wikiData | Q104980933 |