2-Amino-4-(2-amino-3-hydroxypropoxy)but-3-enoic acid
| Internal ID | 0a4ecc1f-d2d6-46a4-be52-6442a5c2dbac |
| 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-4-(2-amino-3-hydroxypropoxy)but-3-enoic acid |
| SMILES (Canonical) | C(C(COC=CC(C(=O)O)N)N)O |
| SMILES (Isomeric) | C(C(COC=CC(C(=O)O)N)N)O |
| InChI | InChI=1S/C7H14N2O4/c8-5(3-10)4-13-2-1-6(9)7(11)12/h1-2,5-6,10H,3-4,8-9H2,(H,11,12) |
| InChI Key | SLUXPOIDTZWGCG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H14N2O4 |
| Molecular Weight | 190.20 g/mol |
| Exact Mass | 190.09535693 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | -4.50 |
| Atomic LogP (AlogP) | -1.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9283 | 92.83% |
| Caco-2 | - | 0.7466 | 74.66% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4617 | 46.17% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9470 | 94.70% |
| OATP1B3 inhibitior | + | 0.9104 | 91.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9187 | 91.87% |
| P-glycoprotein inhibitior | - | 0.9759 | 97.59% |
| P-glycoprotein substrate | - | 0.9522 | 95.22% |
| CYP3A4 substrate | - | 0.6458 | 64.58% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8073 | 80.73% |
| CYP3A4 inhibition | - | 0.6951 | 69.51% |
| CYP2C9 inhibition | - | 0.9189 | 91.89% |
| CYP2C19 inhibition | - | 0.9169 | 91.69% |
| CYP2D6 inhibition | - | 0.9027 | 90.27% |
| CYP1A2 inhibition | - | 0.8144 | 81.44% |
| CYP2C8 inhibition | - | 0.9446 | 94.46% |
| CYP inhibitory promiscuity | - | 0.9849 | 98.49% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5862 | 58.62% |
| Eye corrosion | - | 0.9081 | 90.81% |
| Eye irritation | - | 0.9437 | 94.37% |
| Skin irritation | - | 0.7250 | 72.50% |
| Skin corrosion | - | 0.9019 | 90.19% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8365 | 83.65% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9119 | 91.19% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6851 | 68.51% |
| Acute Oral Toxicity (c) | III | 0.6361 | 63.61% |
| Estrogen receptor binding | - | 0.7652 | 76.52% |
| Androgen receptor binding | - | 0.8401 | 84.01% |
| Thyroid receptor binding | - | 0.7875 | 78.75% |
| Glucocorticoid receptor binding | + | 0.5950 | 59.50% |
| Aromatase binding | - | 0.7353 | 73.53% |
| PPAR gamma | - | 0.6236 | 62.36% |
| Honey bee toxicity | - | 0.8503 | 85.03% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.9000 | 90.00% |
| Fish aquatic toxicity | - | 0.8442 | 84.42% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.98% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.38% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.87% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.15% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.08% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.97% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.44% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.13% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.65% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.14% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54312403 |
| LOTUS | LTS0238513 |
| wikiData | Q77489045 |