N(beta)-Fumarylcarboxyamido-2,3-diaminopropionic acid
| Internal ID | bb9e5628-f9f2-4fe1-97a4-af59e8846b96 |
| 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)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid |
| SMILES (Canonical) | C(C(C(=O)O)N)NC(=O)C=CC(=O)N |
| SMILES (Isomeric) | C([C@@H](C(=O)O)N)NC(=O)/C=C/C(=O)N |
| InChI | InChI=1S/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/b2-1+/t4-/m0/s1 |
| InChI Key | TXNRYTCUNXUNFH-QPHDTYRISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C7H11N3O4 |
| Molecular Weight | 201.18 g/mol |
| Exact Mass | 201.07495584 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | -4.90 |
| Atomic LogP (AlogP) | -2.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 91235-43-7 |
| N(beta)-Fumarylcarboxyamido-2,3-diaminopropionic acid |
| DTXSID401201936 |
| (2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid |
| L-Alanine, 3-((4-amino-1,4-dioxo-2-butenyl)amino)-, (E)- |
| 3-(((2E)-4-Amino-1,4-dioxo-2-buten-1-yl)amino)-L-alanine |
| 3-[[(2E)-4-Amino-1,4-dioxo-2-buten-1-yl]amino]-L-alanine |
| (2S)-2-amino-3-(((E)-4-amino-4-oxobut-2-enoyl)amino)propanoic acid |
| RefChem:910797 |
| DTXCID801633369 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6408 | 64.08% |
| Caco-2 | - | 0.8173 | 81.73% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4903 | 49.03% |
| OATP2B1 inhibitior | - | 0.8635 | 86.35% |
| OATP1B1 inhibitior | + | 0.9677 | 96.77% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.9782 | 97.82% |
| P-glycoprotein inhibitior | - | 0.9873 | 98.73% |
| P-glycoprotein substrate | - | 0.9275 | 92.75% |
| CYP3A4 substrate | - | 0.6931 | 69.31% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8300 | 83.00% |
| CYP3A4 inhibition | - | 0.9605 | 96.05% |
| CYP2C9 inhibition | - | 0.9523 | 95.23% |
| CYP2C19 inhibition | - | 0.9435 | 94.35% |
| CYP2D6 inhibition | - | 0.9601 | 96.01% |
| CYP1A2 inhibition | - | 0.9520 | 95.20% |
| CYP2C8 inhibition | - | 0.9339 | 93.39% |
| CYP inhibitory promiscuity | - | 0.9956 | 99.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6988 | 69.88% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9777 | 97.77% |
| Skin irritation | - | 0.7784 | 77.84% |
| Skin corrosion | - | 0.9807 | 98.07% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8405 | 84.05% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5775 | 57.75% |
| skin sensitisation | - | 0.9264 | 92.64% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8182 | 81.82% |
| Acute Oral Toxicity (c) | III | 0.5742 | 57.42% |
| Estrogen receptor binding | - | 0.8082 | 80.82% |
| Androgen receptor binding | - | 0.7099 | 70.99% |
| Thyroid receptor binding | - | 0.7973 | 79.73% |
| Glucocorticoid receptor binding | - | 0.5623 | 56.23% |
| Aromatase binding | - | 0.7822 | 78.22% |
| PPAR gamma | - | 0.7986 | 79.86% |
| Honey bee toxicity | - | 0.9375 | 93.75% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.9100 | 91.00% |
| Fish aquatic toxicity | - | 0.8371 | 83.71% |
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 | 97.65% | 83.82% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 94.66% | 92.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.36% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.83% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.28% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.04% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.76% | 91.11% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.65% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.77% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.13% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.42% | 100.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.36% | 80.00% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 80.35% | 98.33% |
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 | 6439892 |
| LOTUS | LTS0216549 |
| wikiData | Q27157686 |