(2R,4S)-4-methoxy-1-methylpyrrolidine-2-carboxylic acid
| Internal ID | 3c3936af-4ab8-478c-81e3-3fed22157949 |
| 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,4S)-4-methoxy-1-methylpyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | CN1CC(CC1C(=O)O)OC |
| SMILES (Isomeric) | CN1C[C@H](C[C@@H]1C(=O)O)OC |
| InChI | InChI=1S/C7H13NO3/c1-8-4-5(11-2)3-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6+/m0/s1 |
| InChI Key | LCRFCICIBIZKQT-NTSWFWBYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H13NO3 |
| Molecular Weight | 159.18 g/mol |
| Exact Mass | 159.08954328 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -0.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 1860012-48-1 |
| DTXSID901285274 |
| D-Proline, 4-methoxy-1-methyl-, (4S)- |
| CS-0184566 |
| (2R,4S)-4-methoxy-1-methylpyrrolidine-2-carboxylicacid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8301 | 83.01% |
| Caco-2 | + | 0.5833 | 58.33% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4838 | 48.38% |
| OATP2B1 inhibitior | - | 0.8444 | 84.44% |
| OATP1B1 inhibitior | + | 0.9794 | 97.94% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9580 | 95.80% |
| P-glycoprotein inhibitior | - | 0.9908 | 99.08% |
| P-glycoprotein substrate | - | 0.8851 | 88.51% |
| CYP3A4 substrate | - | 0.5142 | 51.42% |
| CYP2C9 substrate | - | 0.8176 | 81.76% |
| CYP2D6 substrate | - | 0.6847 | 68.47% |
| CYP3A4 inhibition | - | 0.9475 | 94.75% |
| CYP2C9 inhibition | - | 0.9399 | 93.99% |
| CYP2C19 inhibition | - | 0.9243 | 92.43% |
| CYP2D6 inhibition | - | 0.9078 | 90.78% |
| CYP1A2 inhibition | - | 0.7769 | 77.69% |
| CYP2C8 inhibition | - | 0.9930 | 99.30% |
| CYP inhibitory promiscuity | - | 0.9752 | 97.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6539 | 65.39% |
| Eye corrosion | - | 0.9734 | 97.34% |
| Eye irritation | + | 0.7393 | 73.93% |
| Skin irritation | - | 0.7630 | 76.30% |
| Skin corrosion | - | 0.8906 | 89.06% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6934 | 69.34% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5585 | 55.85% |
| skin sensitisation | - | 0.8855 | 88.55% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5987 | 59.87% |
| Acute Oral Toxicity (c) | III | 0.6249 | 62.49% |
| Estrogen receptor binding | - | 0.9347 | 93.47% |
| Androgen receptor binding | - | 0.8153 | 81.53% |
| Thyroid receptor binding | - | 0.8778 | 87.78% |
| Glucocorticoid receptor binding | - | 0.8771 | 87.71% |
| Aromatase binding | - | 0.9371 | 93.71% |
| PPAR gamma | - | 0.8859 | 88.59% |
| Honey bee toxicity | - | 0.8526 | 85.26% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7355 | 73.55% |
| Fish aquatic toxicity | - | 0.6675 | 66.75% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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To see more specific details click the taxa you are interested in.
| Petiveria alliacea |
| PubChem | 638217 |
| LOTUS | LTS0040336 |
| wikiData | Q105149958 |