2-Amino-3-(2,3-dihydroxypropoxy)-3-methylbutanoic acid
| Internal ID | 2f3aeecd-bd54-45b4-b455-953ff487c1ca |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives |
| IUPAC Name | 2-amino-3-(2,3-dihydroxypropoxy)-3-methylbutanoic acid |
| SMILES (Canonical) | CC(C)(C(C(=O)O)N)OCC(CO)O |
| SMILES (Isomeric) | CC(C)(C(C(=O)O)N)OCC(CO)O |
| InChI | InChI=1S/C8H17NO5/c1-8(2,6(9)7(12)13)14-4-5(11)3-10/h5-6,10-11H,3-4,9H2,1-2H3,(H,12,13) |
| InChI Key | UJKZZBBVGSXCLF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H17NO5 |
| Molecular Weight | 207.22 g/mol |
| Exact Mass | 207.11067264 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | -4.20 |
| Atomic LogP (AlogP) | -1.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8064 | 80.64% |
| Caco-2 | - | 0.8484 | 84.84% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4964 | 49.64% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.9521 | 95.21% |
| OATP1B3 inhibitior | + | 0.8965 | 89.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9533 | 95.33% |
| P-glycoprotein inhibitior | - | 0.9666 | 96.66% |
| P-glycoprotein substrate | - | 0.9473 | 94.73% |
| CYP3A4 substrate | - | 0.6206 | 62.06% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8226 | 82.26% |
| CYP3A4 inhibition | - | 0.9229 | 92.29% |
| CYP2C9 inhibition | - | 0.9050 | 90.50% |
| CYP2C19 inhibition | - | 0.8565 | 85.65% |
| CYP2D6 inhibition | - | 0.8758 | 87.58% |
| CYP1A2 inhibition | - | 0.7841 | 78.41% |
| CYP2C8 inhibition | - | 0.9885 | 98.85% |
| CYP inhibitory promiscuity | - | 0.9472 | 94.72% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6624 | 66.24% |
| Eye corrosion | - | 0.9742 | 97.42% |
| Eye irritation | + | 0.6154 | 61.54% |
| Skin irritation | - | 0.7956 | 79.56% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6290 | 62.90% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5958 | 59.58% |
| skin sensitisation | - | 0.8786 | 87.86% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8625 | 86.25% |
| Acute Oral Toxicity (c) | III | 0.5408 | 54.08% |
| Estrogen receptor binding | - | 0.5437 | 54.37% |
| Androgen receptor binding | - | 0.8365 | 83.65% |
| Thyroid receptor binding | - | 0.6924 | 69.24% |
| Glucocorticoid receptor binding | - | 0.6184 | 61.84% |
| Aromatase binding | - | 0.7168 | 71.68% |
| PPAR gamma | - | 0.7546 | 75.46% |
| Honey bee toxicity | - | 0.9023 | 90.23% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | - | 0.9080 | 90.80% |
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 | 96.86% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.92% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.85% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.94% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.14% | 99.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.16% | 92.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.87% | 93.31% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.15% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.24% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.81% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.14% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.63% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46178012 |
| LOTUS | LTS0023694 |
| wikiData | Q105274016 |