(S)-2-Amino-5-methylhex-4-enoic acid
| Internal ID | 1d9715ee-6e8a-4dfe-a608-13e9a8220c8f |
| 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-4-enoic acid |
| SMILES (Canonical) | CC(=CCC(C(=O)O)N)C |
| SMILES (Isomeric) | CC(=CC[C@@H](C(=O)O)N)C |
| InChI | InChI=1S/C7H13NO2/c1-5(2)3-4-6(8)7(9)10/h3,6H,4,8H2,1-2H3,(H,9,10)/t6-/m0/s1 |
| InChI Key | XRARHOAIGIRUNR-LURJTMIESA-N |
| Popularity | 0 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 | -1.40 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 3-(2-Methyl-1-propenyl)alanine |
| (2S)-2-amino-5-methylhex-4-enoic acid |
| MFCD10565736 |
| (2S)-2-amino-5-methyl-hex-4-enoic Acid |
| SCHEMBL12064021 |
| AKOS006304791 |
| (S)-2-Amino-5-methylhex-4-enoicacid |
| A50388 |
| EN300-1297452 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | - | 0.8421 | 84.21% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6428 | 64.28% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9541 | 95.41% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9258 | 92.58% |
| P-glycoprotein inhibitior | - | 0.9843 | 98.43% |
| P-glycoprotein substrate | - | 0.9838 | 98.38% |
| CYP3A4 substrate | - | 0.7540 | 75.40% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8039 | 80.39% |
| CYP3A4 inhibition | - | 0.9536 | 95.36% |
| CYP2C9 inhibition | - | 0.9015 | 90.15% |
| CYP2C19 inhibition | - | 0.9390 | 93.90% |
| CYP2D6 inhibition | - | 0.9102 | 91.02% |
| CYP1A2 inhibition | - | 0.8867 | 88.67% |
| CYP2C8 inhibition | - | 0.9869 | 98.69% |
| CYP inhibitory promiscuity | - | 0.9620 | 96.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6828 | 68.28% |
| Eye corrosion | - | 0.9526 | 95.26% |
| Eye irritation | + | 0.8555 | 85.55% |
| Skin irritation | - | 0.6340 | 63.40% |
| Skin corrosion | + | 0.5146 | 51.46% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8479 | 84.79% |
| Micronuclear | - | 0.5126 | 51.26% |
| Hepatotoxicity | + | 0.6400 | 64.00% |
| skin sensitisation | - | 0.8307 | 83.07% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6996 | 69.96% |
| Acute Oral Toxicity (c) | III | 0.7809 | 78.09% |
| Estrogen receptor binding | - | 0.9302 | 93.02% |
| Androgen receptor binding | - | 0.8726 | 87.26% |
| Thyroid receptor binding | - | 0.9248 | 92.48% |
| Glucocorticoid receptor binding | - | 0.8956 | 89.56% |
| Aromatase binding | - | 0.9130 | 91.30% |
| PPAR gamma | - | 0.8820 | 88.20% |
| Honey bee toxicity | - | 0.9598 | 95.98% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.9300 | 93.00% |
| Fish aquatic toxicity | - | 0.4421 | 44.21% |
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 | 93.89% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.10% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.09% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.79% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.78% | 98.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.85% | 92.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.70% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.68% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.68% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11789317 |
| LOTUS | LTS0061361 |
| wikiData | Q105340300 |