3-Methoxyvaline
| Internal ID | 9e56dfd2-cc7d-4aff-99b5-e8dcba7fc91b |
| 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-methoxy-3-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H13NO3/c1-6(2,10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9) |
| InChI Key | RDBBJCUJCNMAAF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H13NO3 |
| Molecular Weight | 147.17 g/mol |
| Exact Mass | 147.08954328 g/mol |
| Topological Polar Surface Area (TPSA) | 72.60 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -0.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 2-amino-3-methoxy-3-methylbutanoic acid |
| 18801-86-0 |
| MFCD00021718 |
| NSC45844 |
| SCHEMBL1146978 |
| Valine,3-methoxy-(6ci,7ci,9ci) |
| NSC-45844 |
| AKOS005259739 |
| 3-Methoxyvaline (H-Val(3-OMe)-OH) |
| FT-0692212 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9537 | 95.37% |
| Caco-2 | - | 0.8074 | 80.74% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5525 | 55.25% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9703 | 97.03% |
| OATP1B3 inhibitior | + | 0.9534 | 95.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9095 | 90.95% |
| P-glycoprotein inhibitior | - | 0.9684 | 96.84% |
| P-glycoprotein substrate | - | 0.9835 | 98.35% |
| CYP3A4 substrate | - | 0.6921 | 69.21% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8230 | 82.30% |
| CYP3A4 inhibition | - | 0.8768 | 87.68% |
| CYP2C9 inhibition | - | 0.8914 | 89.14% |
| CYP2C19 inhibition | - | 0.8910 | 89.10% |
| CYP2D6 inhibition | - | 0.9246 | 92.46% |
| CYP1A2 inhibition | - | 0.8882 | 88.82% |
| CYP2C8 inhibition | - | 0.9837 | 98.37% |
| CYP inhibitory promiscuity | - | 0.9568 | 95.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5549 | 55.49% |
| Carcinogenicity (trinary) | Non-required | 0.5673 | 56.73% |
| Eye corrosion | - | 0.9557 | 95.57% |
| Eye irritation | + | 0.5832 | 58.32% |
| Skin irritation | - | 0.8232 | 82.32% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8314 | 83.14% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9388 | 93.88% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6970 | 69.70% |
| Acute Oral Toxicity (c) | III | 0.6814 | 68.14% |
| Estrogen receptor binding | - | 0.7680 | 76.80% |
| Androgen receptor binding | - | 0.8600 | 86.00% |
| Thyroid receptor binding | - | 0.8432 | 84.32% |
| Glucocorticoid receptor binding | - | 0.8465 | 84.65% |
| Aromatase binding | - | 0.7212 | 72.12% |
| PPAR gamma | - | 0.7943 | 79.43% |
| Honey bee toxicity | - | 0.8993 | 89.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.9100 | 91.00% |
| Fish aquatic toxicity | - | 0.8896 | 88.96% |
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 | 94.44% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.61% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.64% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.75% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.64% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.97% | 93.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.67% | 97.25% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.83% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.78% | 92.29% |
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 | 240002 |
| LOTUS | LTS0028010 |
| wikiData | Q105234118 |