2-Amino-5-chloro-6-hydroxy-4-hexenoic acid
| Internal ID | 7a17052a-bef7-4b9e-8a3d-8505faa81596 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 2-amino-5-chloro-6-hydroxyhex-4-enoic acid |
| SMILES (Canonical) | C(C=C(CO)Cl)C(C(=O)O)N |
| SMILES (Isomeric) | C(C=C(CO)Cl)C(C(=O)O)N |
| InChI | InChI=1S/C6H10ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1,5,9H,2-3,8H2,(H,10,11) |
| InChI Key | TXBJRTSSBSCLII-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C6H10ClNO3 |
| Molecular Weight | 179.60 g/mol |
| Exact Mass | 179.0349209 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -0.10 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | - | 0.8878 | 88.78% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4887 | 48.87% |
| OATP2B1 inhibitior | - | 0.8493 | 84.93% |
| OATP1B1 inhibitior | + | 0.9540 | 95.40% |
| OATP1B3 inhibitior | + | 0.9275 | 92.75% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9148 | 91.48% |
| P-glycoprotein inhibitior | - | 0.9894 | 98.94% |
| P-glycoprotein substrate | - | 0.9769 | 97.69% |
| CYP3A4 substrate | - | 0.6922 | 69.22% |
| CYP2C9 substrate | + | 0.5872 | 58.72% |
| CYP2D6 substrate | - | 0.7921 | 79.21% |
| CYP3A4 inhibition | - | 0.8634 | 86.34% |
| CYP2C9 inhibition | - | 0.8490 | 84.90% |
| CYP2C19 inhibition | - | 0.8309 | 83.09% |
| CYP2D6 inhibition | - | 0.8757 | 87.57% |
| CYP1A2 inhibition | - | 0.8169 | 81.69% |
| CYP2C8 inhibition | - | 0.9198 | 91.98% |
| CYP inhibitory promiscuity | - | 0.9667 | 96.67% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.6813 | 68.13% |
| Carcinogenicity (trinary) | Non-required | 0.6369 | 63.69% |
| Eye corrosion | - | 0.9521 | 95.21% |
| Eye irritation | - | 0.5829 | 58.29% |
| Skin irritation | - | 0.6912 | 69.12% |
| Skin corrosion | - | 0.7101 | 71.01% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8861 | 88.61% |
| Micronuclear | - | 0.5926 | 59.26% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8858 | 88.58% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7781 | 77.81% |
| Acute Oral Toxicity (c) | III | 0.5091 | 50.91% |
| Estrogen receptor binding | - | 0.9443 | 94.43% |
| Androgen receptor binding | - | 0.8312 | 83.12% |
| Thyroid receptor binding | - | 0.8906 | 89.06% |
| Glucocorticoid receptor binding | - | 0.7275 | 72.75% |
| Aromatase binding | - | 0.9070 | 90.70% |
| PPAR gamma | - | 0.7269 | 72.69% |
| Honey bee toxicity | - | 0.8432 | 84.32% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8452 | 84.52% |
| Fish aquatic toxicity | - | 0.3898 | 38.98% |
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 |
|---|---|---|---|---|
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.83% | 96.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 93.85% | 92.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.11% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.89% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.69% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.54% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.20% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.20% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.74% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.18% | 95.50% |
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 | 129710608 |
| LOTUS | LTS0210978 |
| wikiData | Q105266358 |