2-[(2-amino-4-hydroxy-4-pyridin-2-ylbutanoyl)amino]-2-[5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
| Internal ID | 4822241b-3e97-497a-9b06-f636aaf8a43c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[(2-amino-4-hydroxy-4-pyridin-2-ylbutanoyl)amino]-2-[5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid |
| SMILES (Canonical) | C1=CC=NC(=C1)C(CC(C(=O)NC(C2C(C(C(O2)N3C=C(NC3=O)C=O)O)O)C(=O)O)N)O |
| SMILES (Isomeric) | C1=CC=NC(=C1)C(CC(C(=O)NC(C2C(C(C(O2)N3C=C(NC3=O)C=O)O)O)C(=O)O)N)O |
| InChI | InChI=1S/C19H23N5O9/c20-9(5-11(26)10-3-1-2-4-21-10)16(29)23-12(18(30)31)15-13(27)14(28)17(33-15)24-6-8(7-25)22-19(24)32/h1-4,6-7,9,11-15,17,26-28H,5,20H2,(H,22,32)(H,23,29)(H,30,31) |
| InChI Key | DZILEEXHNCOGTB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H23N5O9 |
| Molecular Weight | 465.40 g/mol |
| Exact Mass | 465.14957733 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -5.90 |
| Atomic LogP (AlogP) | -2.98 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[(2-amino-4-hydroxy-4-pyridin-2-ylbutanoyl)amino]-2-[5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/255d8680-7f55-11ee-ac82-297f2f008399.jpg "2D Structure of 2-[(2-amino-4-hydroxy-4-pyridin-2-ylbutanoyl)amino]-2-[5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5871 | 58.71% |
| Caco-2 | - | 0.9056 | 90.56% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Nucleus | 0.6585 | 65.85% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.8998 | 89.98% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9567 | 95.67% |
| BSEP inhibitior | - | 0.8127 | 81.27% |
| P-glycoprotein inhibitior | - | 0.6037 | 60.37% |
| P-glycoprotein substrate | + | 0.5656 | 56.56% |
| CYP3A4 substrate | + | 0.6226 | 62.26% |
| CYP2C9 substrate | - | 0.5987 | 59.87% |
| CYP2D6 substrate | - | 0.8502 | 85.02% |
| CYP3A4 inhibition | - | 0.9323 | 93.23% |
| CYP2C9 inhibition | - | 0.9440 | 94.40% |
| CYP2C19 inhibition | - | 0.9361 | 93.61% |
| CYP2D6 inhibition | - | 0.8526 | 85.26% |
| CYP1A2 inhibition | - | 0.9396 | 93.96% |
| CYP2C8 inhibition | + | 0.5673 | 56.73% |
| CYP inhibitory promiscuity | - | 0.9830 | 98.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5600 | 56.00% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9586 | 95.86% |
| Skin irritation | - | 0.7948 | 79.48% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8026 | 80.26% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6341 | 63.41% |
| skin sensitisation | - | 0.8856 | 88.56% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7140 | 71.40% |
| Acute Oral Toxicity (c) | III | 0.6343 | 63.43% |
| Estrogen receptor binding | + | 0.6279 | 62.79% |
| Androgen receptor binding | + | 0.5404 | 54.04% |
| Thyroid receptor binding | - | 0.5855 | 58.55% |
| Glucocorticoid receptor binding | - | 0.5407 | 54.07% |
| Aromatase binding | - | 0.5206 | 52.06% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8695 | 86.95% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.7525 | 75.25% |
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 | 98.60% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.54% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.17% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.16% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.45% | 94.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.19% | 94.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.08% | 92.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.98% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.65% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.62% | 94.62% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.01% | 93.10% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 84.45% | 88.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.26% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.17% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.85% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.33% | 93.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.27% | 96.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.07% | 94.08% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.85% | 95.64% |
| CHEMBL5028 | O14672 | ADAM10 | 80.78% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13856306 |
| LOTUS | LTS0126741 |
| wikiData | Q103818818 |