2-Amino-3-(hydroxymethyl)pent-3-enoic acid
| Internal ID | 4bdd41b6-5dc7-4b1a-9c9c-1f9c44d7c748 |
| 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-3-(hydroxymethyl)pent-3-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H11NO3/c1-2-4(3-8)5(7)6(9)10/h2,5,8H,3,7H2,1H3,(H,9,10) |
| InChI Key | VCNVTZWONCZBGQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H11NO3 |
| Molecular Weight | 145.16 g/mol |
| Exact Mass | 145.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -0.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9557 | 95.57% |
| Caco-2 | - | 0.7954 | 79.54% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5987 | 59.87% |
| OATP2B1 inhibitior | - | 0.8490 | 84.90% |
| OATP1B1 inhibitior | + | 0.9264 | 92.64% |
| OATP1B3 inhibitior | + | 0.9098 | 90.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8588 | 85.88% |
| BSEP inhibitior | - | 0.9582 | 95.82% |
| P-glycoprotein inhibitior | - | 0.9809 | 98.09% |
| P-glycoprotein substrate | - | 0.9813 | 98.13% |
| CYP3A4 substrate | - | 0.7831 | 78.31% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8318 | 83.18% |
| CYP3A4 inhibition | - | 0.9757 | 97.57% |
| CYP2C9 inhibition | - | 0.8276 | 82.76% |
| CYP2C19 inhibition | - | 0.9056 | 90.56% |
| CYP2D6 inhibition | - | 0.8833 | 88.33% |
| CYP1A2 inhibition | - | 0.7750 | 77.50% |
| CYP2C8 inhibition | - | 0.9948 | 99.48% |
| CYP inhibitory promiscuity | - | 0.9439 | 94.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7749 | 77.49% |
| Carcinogenicity (trinary) | Non-required | 0.6996 | 69.96% |
| Eye corrosion | - | 0.9643 | 96.43% |
| Eye irritation | - | 0.5321 | 53.21% |
| Skin irritation | - | 0.7242 | 72.42% |
| Skin corrosion | - | 0.8281 | 82.81% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8787 | 87.87% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8972 | 89.72% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6876 | 68.76% |
| Acute Oral Toxicity (c) | III | 0.5971 | 59.71% |
| Estrogen receptor binding | - | 0.8996 | 89.96% |
| Androgen receptor binding | - | 0.8541 | 85.41% |
| Thyroid receptor binding | - | 0.8549 | 85.49% |
| Glucocorticoid receptor binding | - | 0.8878 | 88.78% |
| Aromatase binding | - | 0.8211 | 82.11% |
| PPAR gamma | - | 0.7247 | 72.47% |
| Honey bee toxicity | - | 0.9791 | 97.91% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.5099 | 50.99% |
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 | 95.05% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.20% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.84% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.40% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.23% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.10% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.57% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.29% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.25% | 96.47% |
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 | 54384931 |
| LOTUS | LTS0013062 |
| wikiData | Q105283841 |