L-2-Amino-3-methylenehexanoic acid
| Internal ID | 636c8c88-d400-49e4-9cdb-2c1838897f22 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 2-amino-3-methylidenehexanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H13NO2/c1-3-4-5(2)6(8)7(9)10/h6H,2-4,8H2,1H3,(H,9,10) |
| InChI Key | ZJMPUKNPMYTOOX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H13NO2 |
| Molecular Weight | 143.18 g/mol |
| Exact Mass | 143.094628657 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 2-Amino-3-methylenehexanoic acid |
| 2-AMINO-3-METHYLIDENEHEXANOIC ACID |
| CHEBI:172308 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9842 | 98.42% |
| Caco-2 | - | 0.7524 | 75.24% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4273 | 42.73% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.9490 | 94.90% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9609 | 96.09% |
| P-glycoprotein inhibitior | - | 0.9858 | 98.58% |
| P-glycoprotein substrate | - | 0.9453 | 94.53% |
| CYP3A4 substrate | - | 0.7486 | 74.86% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8039 | 80.39% |
| CYP3A4 inhibition | - | 0.8133 | 81.33% |
| CYP2C9 inhibition | - | 0.8126 | 81.26% |
| CYP2C19 inhibition | - | 0.8708 | 87.08% |
| CYP2D6 inhibition | - | 0.8719 | 87.19% |
| CYP1A2 inhibition | - | 0.7087 | 70.87% |
| CYP2C8 inhibition | - | 0.9502 | 95.02% |
| CYP inhibitory promiscuity | - | 0.8803 | 88.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.5507 | 55.07% |
| Eye corrosion | - | 0.9556 | 95.56% |
| Eye irritation | + | 0.6668 | 66.68% |
| Skin irritation | - | 0.7329 | 73.29% |
| Skin corrosion | - | 0.6134 | 61.34% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7728 | 77.28% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7719 | 77.19% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7772 | 77.72% |
| Acute Oral Toxicity (c) | III | 0.5284 | 52.84% |
| Estrogen receptor binding | - | 0.9027 | 90.27% |
| Androgen receptor binding | - | 0.8856 | 88.56% |
| Thyroid receptor binding | - | 0.8243 | 82.43% |
| Glucocorticoid receptor binding | - | 0.8491 | 84.91% |
| Aromatase binding | - | 0.8472 | 84.72% |
| PPAR gamma | - | 0.7625 | 76.25% |
| Honey bee toxicity | - | 0.9694 | 96.94% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.7845 | 78.45% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.07% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.76% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.66% | 93.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.49% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.60% | 99.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.17% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.62% | 96.95% |
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 | 76223581 |
| LOTUS | LTS0177424 |
| wikiData | Q105377980 |