N-Acetyl-g-hydroxyvaline lactone
| Internal ID | 3abfafdf-2827-426f-9632-46c8bfd3de29 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | N-[(3R,4S)-4-methyl-2-oxooxolan-3-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H11NO3/c1-4-3-11-7(10)6(4)8-5(2)9/h4,6H,3H2,1-2H3,(H,8,9)/t4-,6-/m1/s1 |
| InChI Key | ABNUGWRZSYVEEW-INEUFUBQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H11NO3 |
| Molecular Weight | 157.17 g/mol |
| Exact Mass | 157.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| N-[(3R,4S)-4-methyl-2-oxooxolan-3-yl]acetamide |
| N-((3R,4S)-4-methyl-2-oxooxolan-3-yl)acetamide |
| RefChem:162610 |
| CHEBI:216529 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9446 | 94.46% |
| Caco-2 | - | 0.8168 | 81.68% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5835 | 58.35% |
| OATP2B1 inhibitior | - | 0.8476 | 84.76% |
| OATP1B1 inhibitior | + | 0.9190 | 91.90% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9536 | 95.36% |
| P-glycoprotein inhibitior | - | 0.9554 | 95.54% |
| P-glycoprotein substrate | - | 0.8274 | 82.74% |
| CYP3A4 substrate | - | 0.5953 | 59.53% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8729 | 87.29% |
| CYP3A4 inhibition | - | 0.9789 | 97.89% |
| CYP2C9 inhibition | - | 0.8635 | 86.35% |
| CYP2C19 inhibition | - | 0.8928 | 89.28% |
| CYP2D6 inhibition | - | 0.9315 | 93.15% |
| CYP1A2 inhibition | - | 0.7802 | 78.02% |
| CYP2C8 inhibition | - | 0.9879 | 98.79% |
| CYP inhibitory promiscuity | - | 0.9492 | 94.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.6566 | 65.66% |
| Eye corrosion | - | 0.9469 | 94.69% |
| Eye irritation | - | 0.6441 | 64.41% |
| Skin irritation | - | 0.7708 | 77.08% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6907 | 69.07% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8731 | 87.31% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6951 | 69.51% |
| Acute Oral Toxicity (c) | III | 0.6108 | 61.08% |
| Estrogen receptor binding | - | 0.8803 | 88.03% |
| Androgen receptor binding | - | 0.8678 | 86.78% |
| Thyroid receptor binding | - | 0.8800 | 88.00% |
| Glucocorticoid receptor binding | - | 0.9393 | 93.93% |
| Aromatase binding | - | 0.8504 | 85.04% |
| PPAR gamma | - | 0.9434 | 94.34% |
| Honey bee toxicity | - | 0.9442 | 94.42% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7241 | 72.41% |
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 | 96.48% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.26% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.41% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.24% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.78% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.77% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.34% | 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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| There are no matching plants. |
| PubChem | 10749443 |
| LOTUS | LTS0156154 |
| wikiData | Q104908717 |