2-Amino-5-methyl-5-hexenoic acid
| Internal ID | 1638ea72-40c8-4f01-ae07-abf00219ada2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids |
| IUPAC Name | (2S)-2-amino-5-methylhex-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H13NO2/c1-5(2)3-4-6(8)7(9)10/h6H,1,3-4,8H2,2H3,(H,9,10)/t6-/m0/s1 |
| InChI Key | OYGZAERTQAIZGU-LURJTMIESA-N |
| Popularity | 4 references 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 | -1.30 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 2-Amino-5-methyl-5-hexenoic acid |
| AMHA |
| (2S)-2-amino-5-methylhex-5-enoic acid |
| 5-Hexenoic acid, 2-amino-5-methyl-, (S)- |
| L-2-Amino-5-methyl-5-hexenoic acid |
| DTXSID20223557 |
| RefChem:909579 |
| DTXCID50146048 |
| 5,6-Dehydrohomoleucine |
| (S)-2-Amino-5-methylhex-5-enoic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | - | 0.8658 | 86.58% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6084 | 60.84% |
| OATP2B1 inhibitior | - | 0.8423 | 84.23% |
| OATP1B1 inhibitior | + | 0.9593 | 95.93% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9446 | 94.46% |
| P-glycoprotein inhibitior | - | 0.9907 | 99.07% |
| P-glycoprotein substrate | - | 0.9660 | 96.60% |
| CYP3A4 substrate | - | 0.7234 | 72.34% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8039 | 80.39% |
| CYP3A4 inhibition | - | 0.9323 | 93.23% |
| CYP2C9 inhibition | - | 0.8900 | 89.00% |
| CYP2C19 inhibition | - | 0.9074 | 90.74% |
| CYP2D6 inhibition | - | 0.9031 | 90.31% |
| CYP1A2 inhibition | - | 0.7446 | 74.46% |
| CYP2C8 inhibition | - | 0.9914 | 99.14% |
| CYP inhibitory promiscuity | - | 0.9342 | 93.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.6594 | 65.94% |
| Eye corrosion | - | 0.9692 | 96.92% |
| Eye irritation | - | 0.6504 | 65.04% |
| Skin irritation | - | 0.6769 | 67.69% |
| Skin corrosion | + | 0.6044 | 60.44% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8174 | 81.74% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7849 | 78.49% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6776 | 67.76% |
| Acute Oral Toxicity (c) | III | 0.5567 | 55.67% |
| Estrogen receptor binding | - | 0.9418 | 94.18% |
| Androgen receptor binding | - | 0.8408 | 84.08% |
| Thyroid receptor binding | - | 0.8935 | 89.35% |
| Glucocorticoid receptor binding | - | 0.8973 | 89.73% |
| Aromatase binding | - | 0.8793 | 87.93% |
| PPAR gamma | - | 0.9170 | 91.70% |
| Honey bee toxicity | - | 0.9567 | 95.67% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | + | 0.7426 | 74.26% |
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 | 98.89% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.12% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.80% | 99.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.35% | 92.29% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.11% | 97.93% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.11% | 99.35% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.62% | 97.29% |
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 | 153443 |
| LOTUS | LTS0242729 |
| wikiData | Q83102011 |