(4R,5Z)-4-hydroxy-4-methyl-5-(3-oxopyridin-2-ylidene)pyrrolidine-2-carboxamide
| Internal ID | 8df4bb50-88c3-48b6-afd8-b4143b59902f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives |
| IUPAC Name | (4R,5Z)-4-hydroxy-4-methyl-5-(3-oxopyridin-2-ylidene)pyrrolidine-2-carboxamide |
| SMILES (Canonical) | CC1(CC(NC1=C2C(=O)C=CC=N2)C(=O)N)O |
| SMILES (Isomeric) | C[C@]\1(CC(N/C1=C\2/C(=O)C=CC=N2)C(=O)N)O |
| InChI | InChI=1S/C11H13N3O3/c1-11(17)5-6(10(12)16)14-9(11)8-7(15)3-2-4-13-8/h2-4,6,14,17H,5H2,1H3,(H2,12,16)/b9-8-/t6?,11-/m1/s1 |
| InChI Key | RVHNADXPRQSHBW-WITZVYINSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H13N3O3 |
| Molecular Weight | 235.24 g/mol |
| Exact Mass | 235.09569129 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -0.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9634 | 96.34% |
| Caco-2 | - | 0.7964 | 79.64% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6917 | 69.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9585 | 95.85% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7967 | 79.67% |
| P-glycoprotein inhibitior | - | 0.9725 | 97.25% |
| P-glycoprotein substrate | - | 0.6106 | 61.06% |
| CYP3A4 substrate | + | 0.5522 | 55.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8625 | 86.25% |
| CYP3A4 inhibition | - | 0.9821 | 98.21% |
| CYP2C9 inhibition | - | 0.8552 | 85.52% |
| CYP2C19 inhibition | - | 0.7863 | 78.63% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | - | 0.8641 | 86.41% |
| CYP2C8 inhibition | - | 0.8534 | 85.34% |
| CYP inhibitory promiscuity | - | 0.9150 | 91.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6129 | 61.29% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.8859 | 88.59% |
| Skin irritation | - | 0.7781 | 77.81% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7145 | 71.45% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6946 | 69.46% |
| skin sensitisation | - | 0.8055 | 80.55% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6944 | 69.44% |
| Acute Oral Toxicity (c) | III | 0.5948 | 59.48% |
| Estrogen receptor binding | - | 0.5112 | 51.12% |
| Androgen receptor binding | - | 0.7484 | 74.84% |
| Thyroid receptor binding | - | 0.7350 | 73.50% |
| Glucocorticoid receptor binding | - | 0.6442 | 64.42% |
| Aromatase binding | - | 0.6337 | 63.37% |
| PPAR gamma | - | 0.6233 | 62.33% |
| Honey bee toxicity | - | 0.9419 | 94.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5338 | 53.38% |
| Fish aquatic toxicity | - | 0.8645 | 86.45% |
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 | 97.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.95% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.46% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.34% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.00% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.07% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.75% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.47% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.38% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.66% | 100.00% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 81.11% | 88.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.86% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.34% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5748774 |
| LOTUS | LTS0248478 |
| wikiData | Q105246039 |