4-(2-amino-2-carboxyethyl)-1H-pyrrole-2-carboxylic acid
| Internal ID | 98ea2cb7-c936-450c-9d2a-472fcc01e4c3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 4-(2-amino-2-carboxyethyl)-1H-pyrrole-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10N2O4/c9-5(7(11)12)1-4-2-6(8(13)14)10-3-4/h2-3,5,10H,1,9H2,(H,11,12)(H,13,14) |
| InChI Key | IGGAMQPILUQBSM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H10N2O4 |
| Molecular Weight | 198.18 g/mol |
| Exact Mass | 198.06405680 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -0.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9113 | 91.13% |
| Caco-2 | - | 0.9186 | 91.86% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.3934 | 39.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9507 | 95.07% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8976 | 89.76% |
| P-glycoprotein inhibitior | - | 0.9908 | 99.08% |
| P-glycoprotein substrate | - | 0.9310 | 93.10% |
| CYP3A4 substrate | - | 0.7495 | 74.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7803 | 78.03% |
| CYP3A4 inhibition | - | 0.9762 | 97.62% |
| CYP2C9 inhibition | - | 0.9552 | 95.52% |
| CYP2C19 inhibition | - | 0.9689 | 96.89% |
| CYP2D6 inhibition | - | 0.9515 | 95.15% |
| CYP1A2 inhibition | - | 0.9606 | 96.06% |
| CYP2C8 inhibition | - | 0.9060 | 90.60% |
| CYP inhibitory promiscuity | - | 0.9952 | 99.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6890 | 68.90% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.6245 | 62.45% |
| Skin irritation | - | 0.8069 | 80.69% |
| Skin corrosion | - | 0.8546 | 85.46% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7908 | 79.08% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5085 | 50.85% |
| skin sensitisation | - | 0.9210 | 92.10% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8906 | 89.06% |
| Acute Oral Toxicity (c) | IV | 0.4381 | 43.81% |
| Estrogen receptor binding | - | 0.9205 | 92.05% |
| Androgen receptor binding | - | 0.8117 | 81.17% |
| Thyroid receptor binding | - | 0.8841 | 88.41% |
| Glucocorticoid receptor binding | - | 0.9191 | 91.91% |
| Aromatase binding | - | 0.9096 | 90.96% |
| PPAR gamma | - | 0.7579 | 75.79% |
| Honey bee toxicity | - | 0.9403 | 94.03% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | - | 0.7875 | 78.75% |
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 | 96.29% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.06% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.87% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.71% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.16% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.00% | 90.20% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.88% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.23% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.21% | 96.95% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.10% | 83.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.51% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.20% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72750714 |
| LOTUS | LTS0208194 |
| wikiData | Q105112580 |