(R)-N-(2-methylbutanoyl)-L-tryptophan
| Internal ID | 936d4574-83da-4fd0-9f4e-e89a54bda07a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-methylbutanoyl]amino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20N2O3/c1-3-10(2)15(19)18-14(16(20)21)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,14,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/t10-,14+/m1/s1 |
| InChI Key | HQVGCMKPDWKAJU-YGRLFVJLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H20N2O3 |
| Molecular Weight | 288.34 g/mol |
| Exact Mass | 288.14739250 g/mol |
| Topological Polar Surface Area (TPSA) | 82.20 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-methylbutanoyl]amino]propanoic acid |
| (2S)-3-(1H-indol-3-yl)-2-(((2R)-2-methylbutanoyl)amino)propanoic acid |
| (2S)-2-(((2R)-1-hydroxy-2-methylbutylidene)amino)-3-(1H-indol-3-yl)propanoate |
| (2S)-2-{[(2R)-1-hydroxy-2-methylbutylidene]amino}-3-(1H-indol-3-yl)propanoate |
| RefChem:70320 |
| CHEBI:217003 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9842 | 98.42% |
| Caco-2 | + | 0.7152 | 71.52% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5911 | 59.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8865 | 88.65% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6204 | 62.04% |
| P-glycoprotein inhibitior | - | 0.9420 | 94.20% |
| P-glycoprotein substrate | - | 0.6373 | 63.73% |
| CYP3A4 substrate | - | 0.5143 | 51.43% |
| CYP2C9 substrate | - | 0.5742 | 57.42% |
| CYP2D6 substrate | - | 0.8357 | 83.57% |
| CYP3A4 inhibition | - | 0.9180 | 91.80% |
| CYP2C9 inhibition | - | 0.8622 | 86.22% |
| CYP2C19 inhibition | - | 0.8351 | 83.51% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | - | 0.8761 | 87.61% |
| CYP2C8 inhibition | - | 0.8310 | 83.10% |
| CYP inhibitory promiscuity | - | 0.8761 | 87.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6918 | 69.18% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9922 | 99.22% |
| Skin irritation | - | 0.8428 | 84.28% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7238 | 72.38% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5452 | 54.52% |
| skin sensitisation | - | 0.9097 | 90.97% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7767 | 77.67% |
| Acute Oral Toxicity (c) | III | 0.4566 | 45.66% |
| Estrogen receptor binding | - | 0.5697 | 56.97% |
| Androgen receptor binding | - | 0.6133 | 61.33% |
| Thyroid receptor binding | - | 0.6078 | 60.78% |
| Glucocorticoid receptor binding | + | 0.6446 | 64.46% |
| Aromatase binding | + | 0.5768 | 57.68% |
| PPAR gamma | - | 0.7560 | 75.60% |
| Honey bee toxicity | - | 0.9370 | 93.70% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7749 | 77.49% |
| Fish aquatic toxicity | + | 0.8270 | 82.70% |
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 | 98.88% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.67% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.55% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.46% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.73% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.34% | 90.20% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 89.61% | 93.39% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.46% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.42% | 93.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.64% | 88.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.95% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.49% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.43% | 98.75% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.82% | 96.61% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.67% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.65% | 89.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.17% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.07% | 99.17% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 80.97% | 100.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.56% | 83.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 28110399 |
| LOTUS | LTS0275316 |
| wikiData | Q105032452 |