2-[(3-Amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoic acid
| Internal ID | 2a35316c-764f-49ac-9795-55e8797124cc |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22N2O4/c1-9(2)12(15(20)21)17-14(19)13(18)11(16)8-10-6-4-3-5-7-10/h3-7,9,11-13,18H,8,16H2,1-2H3,(H,17,19)(H,20,21) |
| InChI Key | IOLCPXVWFDHENH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22N2O4 |
| Molecular Weight | 294.35 g/mol |
| Exact Mass | 294.15795719 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | 0.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[(3-Amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-3-amino-2-hydroxy-4-phenylbutanoylamino-3-methylbutanoic-acid.jpg "2D Structure of 2-[(3-Amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4900 | 49.00% |
| Caco-2 | - | 0.7832 | 78.32% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7354 | 73.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9350 | 93.50% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9115 | 91.15% |
| P-glycoprotein inhibitior | - | 0.8986 | 89.86% |
| P-glycoprotein substrate | - | 0.5752 | 57.52% |
| CYP3A4 substrate | - | 0.6175 | 61.75% |
| CYP2C9 substrate | + | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.7251 | 72.51% |
| CYP3A4 inhibition | - | 0.9066 | 90.66% |
| CYP2C9 inhibition | - | 0.9259 | 92.59% |
| CYP2C19 inhibition | - | 0.9321 | 93.21% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | - | 0.9276 | 92.76% |
| CYP2C8 inhibition | - | 0.9577 | 95.77% |
| CYP inhibitory promiscuity | - | 0.9492 | 94.92% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7518 | 75.18% |
| Carcinogenicity (trinary) | Non-required | 0.7633 | 76.33% |
| Eye corrosion | - | 0.9958 | 99.58% |
| Eye irritation | - | 0.9946 | 99.46% |
| Skin irritation | - | 0.8455 | 84.55% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5995 | 59.95% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5234 | 52.34% |
| skin sensitisation | - | 0.9055 | 90.55% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7416 | 74.16% |
| Acute Oral Toxicity (c) | III | 0.6166 | 61.66% |
| Estrogen receptor binding | - | 0.5647 | 56.47% |
| Androgen receptor binding | - | 0.5874 | 58.74% |
| Thyroid receptor binding | - | 0.6846 | 68.46% |
| Glucocorticoid receptor binding | + | 0.7526 | 75.26% |
| Aromatase binding | - | 0.7398 | 73.98% |
| PPAR gamma | - | 0.7974 | 79.74% |
| Honey bee toxicity | - | 0.9723 | 97.23% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.4758 | 47.58% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.21% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.02% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.34% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.09% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.59% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.88% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.35% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.90% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.03% | 95.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.92% | 90.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.13% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.63% | 91.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.17% | 93.31% |
| CHEMBL5028 | O14672 | ADAM10 | 80.48% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.08% | 94.73% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.02% | 97.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10266451 |
| LOTUS | LTS0033022 |
| wikiData | Q105116741 |