1-Pyrroline-4-hydroxy-2-carboxylate
| Internal ID | 02135cf6-f2d6-4b75-aa5b-d558e4647765 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | 3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
| SMILES (Canonical) | C1C(CN=C1C(=O)O)O |
| SMILES (Isomeric) | C1C(CN=C1C(=O)O)O |
| InChI | InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9) |
| InChI Key | AOMLMYXPXUTBQH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C5H7NO3 |
| Molecular Weight | 129.11 g/mol |
| Exact Mass | 129.042593085 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -0.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
| 9054-77-7 |
| 4-hydroxy-1-pyrroline-2-carboxylic acid |
| C04282 |
| CHEBI:16352 |
| DTXSID60331483 |
| AKOS006379824 |
| Q27101863 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9766 | 97.66% |
| Caco-2 | - | 0.6138 | 61.38% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8115 | 81.15% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.9774 | 97.74% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9646 | 96.46% |
| P-glycoprotein inhibitior | - | 0.9898 | 98.98% |
| P-glycoprotein substrate | - | 0.9724 | 97.24% |
| CYP3A4 substrate | - | 0.7073 | 70.73% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8664 | 86.64% |
| CYP3A4 inhibition | - | 0.9908 | 99.08% |
| CYP2C9 inhibition | - | 0.9654 | 96.54% |
| CYP2C19 inhibition | - | 0.9603 | 96.03% |
| CYP2D6 inhibition | - | 0.9421 | 94.21% |
| CYP1A2 inhibition | - | 0.8888 | 88.88% |
| CYP2C8 inhibition | - | 0.9922 | 99.22% |
| CYP inhibitory promiscuity | - | 0.9911 | 99.11% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6809 | 68.09% |
| Eye corrosion | - | 0.9461 | 94.61% |
| Eye irritation | + | 0.9613 | 96.13% |
| Skin irritation | - | 0.7161 | 71.61% |
| Skin corrosion | - | 0.7440 | 74.40% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7723 | 77.23% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8635 | 86.35% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5999 | 59.99% |
| Acute Oral Toxicity (c) | III | 0.5383 | 53.83% |
| Estrogen receptor binding | - | 0.9390 | 93.90% |
| Androgen receptor binding | - | 0.8325 | 83.25% |
| Thyroid receptor binding | - | 0.8556 | 85.56% |
| Glucocorticoid receptor binding | - | 0.8395 | 83.95% |
| Aromatase binding | - | 0.8281 | 82.81% |
| PPAR gamma | - | 0.8316 | 83.16% |
| Honey bee toxicity | - | 0.9256 | 92.56% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.9448 | 94.48% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.23% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.20% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.80% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.19% | 99.23% |
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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| PubChem | 440282 |
| LOTUS | LTS0119810 |
| wikiData | Q27101863 |