n-Methyl-4-nitrotryptophan
| Internal ID | 6e810824-4b7f-4a97-ab83-fd21ea938517 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | (2S)-2-(methylamino)-3-(4-nitro-1H-indol-3-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H13N3O4/c1-13-9(12(16)17)5-7-6-14-8-3-2-4-10(11(7)8)15(18)19/h2-4,6,9,13-14H,5H2,1H3,(H,16,17)/t9-/m0/s1 |
| InChI Key | QXDTZLBLXHZFKC-VIFPVBQESA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C12H13N3O4 |
| Molecular Weight | 263.25 g/mol |
| Exact Mass | 263.09060590 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| SCHEMBL20570600 |
| SCHEMBL30157013 |
| CHEBI:201649 |
| (2S)-2-(methylamino)-3-(4-nitro-1H-indol-3-yl)propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8425 | 84.25% |
| Caco-2 | - | 0.5666 | 56.66% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.3733 | 37.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8878 | 88.78% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5949 | 59.49% |
| P-glycoprotein inhibitior | - | 0.9691 | 96.91% |
| P-glycoprotein substrate | - | 0.6908 | 69.08% |
| CYP3A4 substrate | + | 0.5214 | 52.14% |
| CYP2C9 substrate | - | 0.7925 | 79.25% |
| CYP2D6 substrate | - | 0.8111 | 81.11% |
| CYP3A4 inhibition | - | 0.9283 | 92.83% |
| CYP2C9 inhibition | - | 0.7933 | 79.33% |
| CYP2C19 inhibition | - | 0.7833 | 78.33% |
| CYP2D6 inhibition | - | 0.8747 | 87.47% |
| CYP1A2 inhibition | - | 0.6914 | 69.14% |
| CYP2C8 inhibition | - | 0.8046 | 80.46% |
| CYP inhibitory promiscuity | - | 0.9235 | 92.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6731 | 67.31% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.8659 | 86.59% |
| Skin irritation | - | 0.7564 | 75.64% |
| Skin corrosion | - | 0.9408 | 94.08% |
| Ames mutagenesis | + | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7669 | 76.69% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8501 | 85.01% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6554 | 65.54% |
| Acute Oral Toxicity (c) | III | 0.5355 | 53.55% |
| Estrogen receptor binding | - | 0.5894 | 58.94% |
| Androgen receptor binding | - | 0.6619 | 66.19% |
| Thyroid receptor binding | - | 0.7197 | 71.97% |
| Glucocorticoid receptor binding | - | 0.6666 | 66.66% |
| Aromatase binding | - | 0.6290 | 62.90% |
| PPAR gamma | - | 0.6931 | 69.31% |
| Honey bee toxicity | - | 0.9177 | 91.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9197 | 91.97% |
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 | 98.25% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.03% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.17% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.29% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.03% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.08% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.71% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.79% | 94.73% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 82.28% | 89.49% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 82.05% | 81.88% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.29% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.83% | 96.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.77% | 83.10% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.74% | 93.81% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.67% | 98.75% |
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 | 91137235 |
| LOTUS | LTS0057448 |
| wikiData | Q105229548 |