(2R)-2-amino-6-hydroxyhex-4-ynoic acid
| Internal ID | 49dff55d-ec9e-4581-b4ae-b2241c3d0c8a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > D-alpha-amino acids |
| IUPAC Name | (2R)-2-amino-6-hydroxyhex-4-ynoic acid |
| SMILES (Canonical) | C(C#CCO)C(C(=O)O)N |
| SMILES (Isomeric) | C(C#CCO)[C@H](C(=O)O)N |
| InChI | InChI=1S/C6H9NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,3-4,7H2,(H,9,10)/t5-/m1/s1 |
| InChI Key | HAPOKOYCNZZHNP-RXMQYKEDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C6H9NO3 |
| Molecular Weight | 143.14 g/mol |
| Exact Mass | 143.058243149 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | -3.50 |
| Atomic LogP (AlogP) | -1.22 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (2r)-2-amino-6-hydroxy-4-hexynoic acid |
| 66183-64-0 |
| DTXSID60578755 |
| CHEBI:204524 |
| AKOS006349637 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9638 | 96.38% |
| Caco-2 | - | 0.9527 | 95.27% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5950 | 59.50% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9648 | 96.48% |
| OATP1B3 inhibitior | + | 0.9186 | 91.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9355 | 93.55% |
| P-glycoprotein inhibitior | - | 0.9909 | 99.09% |
| P-glycoprotein substrate | - | 0.9859 | 98.59% |
| CYP3A4 substrate | - | 0.7484 | 74.84% |
| CYP2C9 substrate | + | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.7906 | 79.06% |
| CYP3A4 inhibition | - | 0.8844 | 88.44% |
| CYP2C9 inhibition | - | 0.9288 | 92.88% |
| CYP2C19 inhibition | - | 0.9447 | 94.47% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | - | 0.9090 | 90.90% |
| CYP2C8 inhibition | - | 0.9720 | 97.20% |
| CYP inhibitory promiscuity | - | 0.9818 | 98.18% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6888 | 68.88% |
| Eye corrosion | - | 0.9367 | 93.67% |
| Eye irritation | - | 0.6006 | 60.06% |
| Skin irritation | - | 0.7468 | 74.68% |
| Skin corrosion | - | 0.5000 | 50.00% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8273 | 82.73% |
| Micronuclear | + | 0.5174 | 51.74% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9441 | 94.41% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7040 | 70.40% |
| Acute Oral Toxicity (c) | III | 0.4959 | 49.59% |
| Estrogen receptor binding | - | 0.9070 | 90.70% |
| Androgen receptor binding | - | 0.8686 | 86.86% |
| Thyroid receptor binding | - | 0.8377 | 83.77% |
| Glucocorticoid receptor binding | - | 0.6894 | 68.94% |
| Aromatase binding | - | 0.9240 | 92.40% |
| PPAR gamma | - | 0.7650 | 76.50% |
| Honey bee toxicity | - | 0.9311 | 93.11% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.7851 | 78.51% |
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 | 95.17% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.70% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.97% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.32% | 90.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.70% | 92.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.78% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 82.30% | 96.01% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.61% | 90.20% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.29% | 97.29% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.02% | 98.03% |
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 | 15837540 |
| LOTUS | LTS0219584 |
| wikiData | Q77386392 |