(Z,2S)-2-amino-3-formylpent-3-enoic acid
| Internal ID | 5984f4a5-6e8a-4eea-8941-8c1a7622212c |
| 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 | (Z,2S)-2-amino-3-formylpent-3-enoic acid |
| SMILES (Canonical) | CC=C(C=O)C(C(=O)O)N |
| SMILES (Isomeric) | C/C=C(\C=O)/[C@@H](C(=O)O)N |
| InChI | InChI=1S/C6H9NO3/c1-2-4(3-8)5(7)6(9)10/h2-3,5H,7H2,1H3,(H,9,10)/b4-2+/t5-/m0/s1 |
| InChI Key | AMGYVQUNMIEDMY-FYTLMZHYSA-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) | 80.40 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -0.46 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (S,z)-2-amino-3-formyl -3-pentenoic acid |
| 20584-65-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.6156 | 61.56% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4968 | 49.68% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9093 | 90.93% |
| OATP1B3 inhibitior | + | 0.9556 | 95.56% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9548 | 95.48% |
| P-glycoprotein inhibitior | - | 0.9629 | 96.29% |
| P-glycoprotein substrate | - | 0.9774 | 97.74% |
| CYP3A4 substrate | - | 0.7671 | 76.71% |
| CYP2C9 substrate | - | 0.5762 | 57.62% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | - | 0.9676 | 96.76% |
| CYP2C9 inhibition | - | 0.8978 | 89.78% |
| CYP2C19 inhibition | - | 0.9550 | 95.50% |
| CYP2D6 inhibition | - | 0.9345 | 93.45% |
| CYP1A2 inhibition | - | 0.9308 | 93.08% |
| CYP2C8 inhibition | - | 0.9903 | 99.03% |
| CYP inhibitory promiscuity | - | 0.9896 | 98.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5192 | 51.92% |
| Carcinogenicity (trinary) | Non-required | 0.6191 | 61.91% |
| Eye corrosion | - | 0.9566 | 95.66% |
| Eye irritation | + | 0.7910 | 79.10% |
| Skin irritation | - | 0.6776 | 67.76% |
| Skin corrosion | - | 0.7901 | 79.01% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8866 | 88.66% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8770 | 87.70% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7496 | 74.96% |
| Acute Oral Toxicity (c) | III | 0.6583 | 65.83% |
| Estrogen receptor binding | - | 0.9406 | 94.06% |
| Androgen receptor binding | - | 0.8255 | 82.55% |
| Thyroid receptor binding | - | 0.8574 | 85.74% |
| Glucocorticoid receptor binding | - | 0.9097 | 90.97% |
| Aromatase binding | - | 0.8069 | 80.69% |
| PPAR gamma | - | 0.7559 | 75.59% |
| Honey bee toxicity | - | 0.9723 | 97.23% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.9000 | 90.00% |
| Fish aquatic toxicity | - | 0.4500 | 45.00% |
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 | 96.65% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.08% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.84% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.33% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.28% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102067381 |
| LOTUS | LTS0168999 |
| wikiData | Q104914619 |