(2S,3S)-2-ammonio-3-methylpentanoate
| Internal ID | feb8cfa6-cccd-4cfa-a730-3c02ee1cf1a1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives |
| IUPAC Name | (2S,3S)-2-azaniumyl-3-methylpentanoate |
| SMILES (Canonical) | CCC(C)C(C(=O)[O-])[NH3+] |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)[O-])[NH3+] |
| InChI | InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 |
| InChI Key | AGPKZVBTJJNPAG-WHFBIAKZSA-N |
| Popularity | 238 references in papers |
| Molecular Formula | C6H13NO2 |
| Molecular Weight | 131.17 g/mol |
| Exact Mass | 131.094628657 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -1.61 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| (2S,3S)-2-azaniumyl-3-methylpentanoate |
| L-isoleucine zwitterion |
| 3f6g |
| 3f6h |
| (2S,3S)-2-azaniumyl-3-methyl-pentanoate |
| CHEBI:58045 |
| A837787 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | - | 0.7801 | 78.01% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4299 | 42.99% |
| OATP2B1 inhibitior | - | 0.8407 | 84.07% |
| OATP1B1 inhibitior | + | 0.9208 | 92.08% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9245 | 92.45% |
| P-glycoprotein inhibitior | - | 0.9837 | 98.37% |
| P-glycoprotein substrate | - | 0.9293 | 92.93% |
| CYP3A4 substrate | - | 0.7358 | 73.58% |
| CYP2C9 substrate | + | 0.6211 | 62.11% |
| CYP2D6 substrate | - | 0.8433 | 84.33% |
| CYP3A4 inhibition | - | 0.9646 | 96.46% |
| CYP2C9 inhibition | - | 0.9122 | 91.22% |
| CYP2C19 inhibition | - | 0.9433 | 94.33% |
| CYP2D6 inhibition | - | 0.8379 | 83.79% |
| CYP1A2 inhibition | - | 0.8099 | 80.99% |
| CYP2C8 inhibition | - | 0.9896 | 98.96% |
| CYP inhibitory promiscuity | - | 0.9427 | 94.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5426 | 54.26% |
| Carcinogenicity (trinary) | Non-required | 0.5811 | 58.11% |
| Eye corrosion | + | 0.5196 | 51.96% |
| Eye irritation | - | 0.6102 | 61.02% |
| Skin irritation | + | 0.5168 | 51.68% |
| Skin corrosion | + | 0.6701 | 67.01% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8144 | 81.44% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9113 | 91.13% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5592 | 55.92% |
| Acute Oral Toxicity (c) | III | 0.7530 | 75.30% |
| Estrogen receptor binding | - | 0.9106 | 91.06% |
| Androgen receptor binding | - | 0.8742 | 87.42% |
| Thyroid receptor binding | - | 0.8803 | 88.03% |
| Glucocorticoid receptor binding | - | 0.9154 | 91.54% |
| Aromatase binding | - | 0.8515 | 85.15% |
| PPAR gamma | - | 0.8586 | 85.86% |
| Honey bee toxicity | - | 0.9629 | 96.29% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.4881 | 48.81% |
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 | 95.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.40% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.67% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.12% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.81% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.72% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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