(2R)-2-carboxy-3,4-dihydro-2H-pyrrol-5-olate
| Internal ID | e2cc59ad-87f9-4052-b9ff-9f4e6dc053c8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives |
| IUPAC Name | (2R)-2-carboxy-3,4-dihydro-2H-pyrrol-5-olate |
| SMILES (Canonical) | C1CC(=NC1C(=O)O)[O-] |
| SMILES (Isomeric) | C1CC(=N[C@H]1C(=O)O)[O-] |
| InChI | InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m1/s1 |
| InChI Key | ODHCTXKNWHHXJC-GSVOUGTGSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C5H6NO3- |
| Molecular Weight | 128.11 g/mol |
| Exact Mass | 128.034768053 g/mol |
| Topological Polar Surface Area (TPSA) | 72.70 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -1.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9021 | 90.21% |
| Caco-2 | - | 0.8758 | 87.58% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7819 | 78.19% |
| OATP2B1 inhibitior | - | 0.8362 | 83.62% |
| OATP1B1 inhibitior | + | 0.9662 | 96.62% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9666 | 96.66% |
| P-glycoprotein inhibitior | - | 0.9886 | 98.86% |
| P-glycoprotein substrate | - | 0.9813 | 98.13% |
| CYP3A4 substrate | - | 0.6833 | 68.33% |
| CYP2C9 substrate | - | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.8721 | 87.21% |
| CYP3A4 inhibition | - | 0.9860 | 98.60% |
| CYP2C9 inhibition | - | 0.9416 | 94.16% |
| CYP2C19 inhibition | - | 0.9387 | 93.87% |
| CYP2D6 inhibition | - | 0.9301 | 93.01% |
| CYP1A2 inhibition | - | 0.8307 | 83.07% |
| CYP2C8 inhibition | - | 0.9578 | 95.78% |
| CYP inhibitory promiscuity | - | 0.9911 | 99.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6561 | 65.61% |
| Eye corrosion | - | 0.9092 | 90.92% |
| Eye irritation | + | 0.9297 | 92.97% |
| Skin irritation | - | 0.7086 | 70.86% |
| Skin corrosion | - | 0.7923 | 79.23% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7078 | 70.78% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8729 | 87.29% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5360 | 53.60% |
| Acute Oral Toxicity (c) | III | 0.6229 | 62.29% |
| Estrogen receptor binding | - | 0.9083 | 90.83% |
| Androgen receptor binding | - | 0.7935 | 79.35% |
| Thyroid receptor binding | - | 0.8717 | 87.17% |
| Glucocorticoid receptor binding | - | 0.8053 | 80.53% |
| Aromatase binding | - | 0.8662 | 86.62% |
| PPAR gamma | - | 0.6372 | 63.72% |
| Honey bee toxicity | - | 0.9711 | 97.11% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.9669 | 96.69% |
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 | 87.01% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.06% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.01% | 95.56% |
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