2-[[2-(2-Aminopropanoylamino)-4-hydroxybutanoyl]amino]butanedioic acid
| Internal ID | a1f885dd-2675-4fa8-a1da-95a7345cbb12 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[[2-(2-aminopropanoylamino)-4-hydroxybutanoyl]amino]butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H19N3O7/c1-5(12)9(18)13-6(2-3-15)10(19)14-7(11(20)21)4-8(16)17/h5-7,15H,2-4,12H2,1H3,(H,13,18)(H,14,19)(H,16,17)(H,20,21) |
| InChI Key | OGSAEMMXCPDVRH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H19N3O7 |
| Molecular Weight | 305.28 g/mol |
| Exact Mass | 305.12229995 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -5.10 |
| Atomic LogP (AlogP) | -2.76 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[[2-(2-Aminopropanoylamino)-4-hydroxybutanoyl]amino]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-2-aminopropanoylamino-4-hydroxybutanoylaminobutanedioic-acid.jpg "2D Structure of 2-[[2-(2-Aminopropanoylamino)-4-hydroxybutanoyl]amino]butanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6380 | 63.80% |
| Caco-2 | - | 0.9015 | 90.15% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5880 | 58.80% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9213 | 92.13% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9874 | 98.74% |
| P-glycoprotein inhibitior | - | 0.9541 | 95.41% |
| P-glycoprotein substrate | - | 0.8455 | 84.55% |
| CYP3A4 substrate | - | 0.6165 | 61.65% |
| CYP2C9 substrate | - | 0.8036 | 80.36% |
| CYP2D6 substrate | - | 0.8236 | 82.36% |
| CYP3A4 inhibition | - | 0.9379 | 93.79% |
| CYP2C9 inhibition | - | 0.9440 | 94.40% |
| CYP2C19 inhibition | - | 0.9492 | 94.92% |
| CYP2D6 inhibition | - | 0.9551 | 95.51% |
| CYP1A2 inhibition | - | 0.9479 | 94.79% |
| CYP2C8 inhibition | - | 0.9865 | 98.65% |
| CYP inhibitory promiscuity | - | 0.9897 | 98.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7567 | 75.67% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9805 | 98.05% |
| Skin irritation | - | 0.8854 | 88.54% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6080 | 60.80% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5532 | 55.32% |
| skin sensitisation | - | 0.9512 | 95.12% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6626 | 66.26% |
| Acute Oral Toxicity (c) | IV | 0.5137 | 51.37% |
| Estrogen receptor binding | - | 0.5454 | 54.54% |
| Androgen receptor binding | - | 0.6681 | 66.81% |
| Thyroid receptor binding | - | 0.5518 | 55.18% |
| Glucocorticoid receptor binding | + | 0.5415 | 54.15% |
| Aromatase binding | - | 0.7338 | 73.38% |
| PPAR gamma | - | 0.6993 | 69.93% |
| Honey bee toxicity | - | 0.9551 | 95.51% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.9200 | 92.00% |
| Fish aquatic toxicity | - | 0.9588 | 95.88% |
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 | 98.83% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL3776 | Q14790 | Caspase-8 | 95.17% | 97.06% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.93% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.83% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.61% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.44% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.41% | 99.17% |
| CHEMBL4801 | P29466 | Caspase-1 | 90.77% | 96.85% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.63% | 99.35% |
| CHEMBL2334 | P42574 | Caspase-3 | 87.81% | 98.25% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.52% | 90.20% |
| CHEMBL3308 | P55212 | Caspase-6 | 86.63% | 97.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.86% | 96.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.69% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 84.08% | 96.03% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.67% | 92.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.11% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.10% | 98.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.03% | 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 | 163006492 |
| LOTUS | LTS0002331 |
| wikiData | Q104193351 |