(2S,3S)-2-amino-3-hydroxyhex-4-ynoic acid
| Internal ID | de46a2cf-0ad2-4566-8a56-d78c39671af7 |
| 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,3S)-2-amino-3-hydroxyhex-4-ynoic acid |
| SMILES (Canonical) | CC#CC(C(C(=O)O)N)O |
| SMILES (Isomeric) | CC#C[C@@H]([C@@H](C(=O)O)N)O |
| InChI | InChI=1S/C6H9NO3/c1-2-3-4(8)5(7)6(9)10/h4-5,8H,7H2,1H3,(H,9,10)/t4-,5-/m0/s1 |
| InChI Key | PCFXPXBZUKADGY-WHFBIAKZSA-N |
| Popularity | 0 references 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 | -3.40 |
| Atomic LogP (AlogP) | -1.22 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| AKOS006361521 |
| DB-289815 |
| 51939-53-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9398 | 93.98% |
| Caco-2 | - | 0.9384 | 93.84% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5105 | 51.05% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.9667 | 96.67% |
| OATP1B3 inhibitior | + | 0.9617 | 96.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9405 | 94.05% |
| P-glycoprotein inhibitior | - | 0.9858 | 98.58% |
| P-glycoprotein substrate | - | 0.9797 | 97.97% |
| CYP3A4 substrate | - | 0.7231 | 72.31% |
| CYP2C9 substrate | - | 0.6021 | 60.21% |
| CYP2D6 substrate | - | 0.7895 | 78.95% |
| CYP3A4 inhibition | - | 0.8251 | 82.51% |
| CYP2C9 inhibition | - | 0.9028 | 90.28% |
| CYP2C19 inhibition | - | 0.8841 | 88.41% |
| CYP2D6 inhibition | - | 0.9494 | 94.94% |
| CYP1A2 inhibition | - | 0.8296 | 82.96% |
| CYP2C8 inhibition | - | 0.9850 | 98.50% |
| CYP inhibitory promiscuity | - | 0.9687 | 96.87% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6249 | 62.49% |
| Carcinogenicity (trinary) | Non-required | 0.6967 | 69.67% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.7561 | 75.61% |
| Skin irritation | - | 0.7154 | 71.54% |
| Skin corrosion | - | 0.7806 | 78.06% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8253 | 82.53% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9664 | 96.64% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5641 | 56.41% |
| Acute Oral Toxicity (c) | III | 0.6559 | 65.59% |
| Estrogen receptor binding | - | 0.8345 | 83.45% |
| Androgen receptor binding | - | 0.9334 | 93.34% |
| Thyroid receptor binding | - | 0.7272 | 72.72% |
| Glucocorticoid receptor binding | - | 0.7778 | 77.78% |
| Aromatase binding | - | 0.8864 | 88.64% |
| PPAR gamma | - | 0.7949 | 79.49% |
| Honey bee toxicity | - | 0.9208 | 92.08% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.9142 | 91.42% |
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 | 96.12% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.61% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.15% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.58% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 55289406 |
| LOTUS | LTS0209675 |
| wikiData | Q105205708 |