(3'-Hydroxybutan-20-yl)5-oxopyrrolidine-2-carboxylate
| Internal ID | a93c0455-724e-4611-a94c-7ab7d2c79e8d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | 3-hydroxybutan-2-yl (2S)-5-oxopyrrolidine-2-carboxylate |
| SMILES (Canonical) | CC(C(C)OC(=O)C1CCC(=O)N1)O |
| SMILES (Isomeric) | CC(C(C)OC(=O)[C@@H]1CCC(=O)N1)O |
| InChI | InChI=1S/C9H15NO4/c1-5(11)6(2)14-9(13)7-3-4-8(12)10-7/h5-7,11H,3-4H2,1-2H3,(H,10,12)/t5?,6?,7-/m0/s1 |
| InChI Key | KGVMXZGSVPGTNQ-AHXFUIDQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H15NO4 |
| Molecular Weight | 201.22 g/mol |
| Exact Mass | 201.10010796 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.42 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9073 | 90.73% |
| Caco-2 | - | 0.7823 | 78.23% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7896 | 78.96% |
| OATP2B1 inhibitior | - | 0.8495 | 84.95% |
| OATP1B1 inhibitior | + | 0.9269 | 92.69% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | - | 0.9691 | 96.91% |
| P-glycoprotein inhibitior | - | 0.9647 | 96.47% |
| P-glycoprotein substrate | - | 0.8424 | 84.24% |
| CYP3A4 substrate | - | 0.5388 | 53.88% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.8464 | 84.64% |
| CYP3A4 inhibition | - | 0.9950 | 99.50% |
| CYP2C9 inhibition | - | 0.9672 | 96.72% |
| CYP2C19 inhibition | - | 0.9667 | 96.67% |
| CYP2D6 inhibition | - | 0.9674 | 96.74% |
| CYP1A2 inhibition | - | 0.9382 | 93.82% |
| CYP2C8 inhibition | - | 0.9744 | 97.44% |
| CYP inhibitory promiscuity | - | 0.9793 | 97.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6787 | 67.87% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.9382 | 93.82% |
| Skin irritation | - | 0.8462 | 84.62% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8515 | 85.15% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5680 | 56.80% |
| skin sensitisation | - | 0.9392 | 93.92% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6757 | 67.57% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5126 | 51.26% |
| Acute Oral Toxicity (c) | III | 0.6702 | 67.02% |
| Estrogen receptor binding | - | 0.7526 | 75.26% |
| Androgen receptor binding | - | 0.8578 | 85.78% |
| Thyroid receptor binding | - | 0.7630 | 76.30% |
| Glucocorticoid receptor binding | - | 0.8253 | 82.53% |
| Aromatase binding | - | 0.8932 | 89.32% |
| PPAR gamma | - | 0.8445 | 84.45% |
| Honey bee toxicity | - | 0.9052 | 90.52% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.9692 | 96.92% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.77% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.85% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.47% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.54% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.98% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.51% | 97.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.35% | 95.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.68% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.48% | 85.14% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.45% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.84% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.60% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.34% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.87% | 99.23% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.65% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.51% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.95% | 91.19% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.89% | 92.88% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.11% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583695 |
| LOTUS | LTS0205636 |
| wikiData | Q75065520 |