1-Pyrroline-5-carboxylic acid
| Internal ID | e304cc34-2d44-4a3e-b4d5-defbe652b3d0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3,4-dihydro-2H-pyrrole-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8) |
| InChI Key | DWAKNKKXGALPNW-UHFFFAOYSA-N |
| Popularity | 336 references in papers |
| Molecular Formula | C5H7NO2 |
| Molecular Weight | 113.11 g/mol |
| Exact Mass | 113.047678466 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 0.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 2906-39-0 |
| 1-pyrroline-5-carboxylic acid |
| 2H-Pyrrole-2-carboxylic acid, 3,4-dihydro- |
| dl-1-pyrroline-5-carboxylic acid |
| 52TNU46DHL |
| CHEBI:1372 |
| delta-1-pyrroline-5-carboxylic acid |
| 3,4-Dihydro-2H-Pyrrole-2-carboxylate |
| delta(1)Pyrroline-5-carboxylate |
| D1-Pyrroline-5-carboxylic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.8562 | 85.62% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6474 | 64.74% |
| OATP2B1 inhibitior | - | 0.8384 | 83.84% |
| OATP1B1 inhibitior | + | 0.9822 | 98.22% |
| OATP1B3 inhibitior | + | 0.9482 | 94.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9485 | 94.85% |
| P-glycoprotein inhibitior | - | 0.9895 | 98.95% |
| P-glycoprotein substrate | - | 0.9846 | 98.46% |
| CYP3A4 substrate | - | 0.7067 | 70.67% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8526 | 85.26% |
| CYP3A4 inhibition | - | 0.9692 | 96.92% |
| CYP2C9 inhibition | - | 0.9346 | 93.46% |
| CYP2C19 inhibition | - | 0.9514 | 95.14% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.8172 | 81.72% |
| CYP2C8 inhibition | - | 0.9591 | 95.91% |
| CYP inhibitory promiscuity | - | 0.9870 | 98.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6598 | 65.98% |
| Eye corrosion | - | 0.6567 | 65.67% |
| Eye irritation | + | 0.9062 | 90.62% |
| Skin irritation | + | 0.5337 | 53.37% |
| Skin corrosion | + | 0.7158 | 71.58% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7730 | 77.30% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8591 | 85.91% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5369 | 53.69% |
| Acute Oral Toxicity (c) | II | 0.4581 | 45.81% |
| Estrogen receptor binding | - | 0.9265 | 92.65% |
| Androgen receptor binding | - | 0.8152 | 81.52% |
| Thyroid receptor binding | - | 0.9182 | 91.82% |
| Glucocorticoid receptor binding | - | 0.9122 | 91.22% |
| Aromatase binding | - | 0.9020 | 90.20% |
| PPAR gamma | - | 0.7605 | 76.05% |
| Honey bee toxicity | - | 0.9567 | 95.67% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.9508 | 95.08% |
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 | 89.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.61% | 91.11% |
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 | 1196 |
| LOTUS | LTS0069041 |
| wikiData | Q2823196 |