N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid
| Internal ID | f1f06d61-f6f2-4421-8e0d-a5a122ba6e34 |
| 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-methoxy-4-oxobut-2-enoyl]amino]propanoic acid |
| SMILES (Canonical) | COC(=O)C=CC(=O)NCC(C(=O)O)N |
| SMILES (Isomeric) | COC(=O)/C=C/C(=O)NC[C@@H](C(=O)O)N |
| InChI | InChI=1S/C8H12N2O5/c1-15-7(12)3-2-6(11)10-4-5(9)8(13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,13,14)/b3-2+/t5-/m0/s1 |
| InChI Key | IXTGTEFAVXEHRV-HRJJCQLASA-N |
| Popularity | 23 references in papers |
| Molecular Formula | C8H12N2O5 |
| Molecular Weight | 216.19 g/mol |
| Exact Mass | 216.07462149 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | -4.00 |
| Atomic LogP (AlogP) | -1.76 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 96920-07-9 |
| N(3)-(4-Methoxyfumaroyl)-2,3-diaminopropionic acid |
| CHEMBL1911373 |
| CHEBI:74407 |
| (2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid |
| 2-Butenoic acid, 4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxo-, 1-methyl ester, (2E)- |
| N(3)-(4-Methoxyfumaroyl)-L-2,3-diaminopropionic acid |
| DTXSID601153658 |
| BDBM50356011 |
| AKOS040748370 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5925 | 59.25% |
| Caco-2 | - | 0.7433 | 74.33% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5595 | 55.95% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.9584 | 95.84% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.9386 | 93.86% |
| P-glycoprotein inhibitior | - | 0.9861 | 98.61% |
| P-glycoprotein substrate | - | 0.9174 | 91.74% |
| CYP3A4 substrate | - | 0.6298 | 62.98% |
| CYP2C9 substrate | - | 0.6109 | 61.09% |
| CYP2D6 substrate | - | 0.8368 | 83.68% |
| CYP3A4 inhibition | - | 0.9540 | 95.40% |
| CYP2C9 inhibition | - | 0.9329 | 93.29% |
| CYP2C19 inhibition | - | 0.9201 | 92.01% |
| CYP2D6 inhibition | - | 0.9602 | 96.02% |
| CYP1A2 inhibition | - | 0.9286 | 92.86% |
| CYP2C8 inhibition | - | 0.9173 | 91.73% |
| CYP inhibitory promiscuity | - | 0.9921 | 99.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6882 | 68.82% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9555 | 95.55% |
| Skin irritation | - | 0.8080 | 80.80% |
| Skin corrosion | - | 0.9685 | 96.85% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6452 | 64.52% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5815 | 58.15% |
| skin sensitisation | - | 0.9211 | 92.11% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7588 | 75.88% |
| Acute Oral Toxicity (c) | III | 0.6222 | 62.22% |
| Estrogen receptor binding | - | 0.7994 | 79.94% |
| Androgen receptor binding | - | 0.7199 | 71.99% |
| Thyroid receptor binding | - | 0.7896 | 78.96% |
| Glucocorticoid receptor binding | + | 0.6854 | 68.54% |
| Aromatase binding | - | 0.8321 | 83.21% |
| PPAR gamma | - | 0.7999 | 79.99% |
| Honey bee toxicity | - | 0.9278 | 92.78% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.8865 | 88.65% |
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 | 98.90% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 94.27% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.62% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.47% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.04% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.82% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.49% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.49% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.52% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.34% | 94.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.30% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.03% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6438678 |
| LOTUS | LTS0223733 |
| wikiData | Q27144653 |