Tryptophan, 4-(3-methyl-2-butenyl)-
| Internal ID | e43d6913-2e50-4a24-8a73-a578180c9aba |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | 2-amino-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20) |
| InChI Key | MZSPRSJAOSKAAT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H20N2O2 |
| Molecular Weight | 272.34 g/mol |
| Exact Mass | 272.152477885 g/mol |
| Topological Polar Surface Area (TPSA) | 79.10 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 5017-33-4 |
| 4-Dimethylallyltryptophan |
| 4-(g,g-dimethylallyl)tryptophan |
| SCHEMBL12497060 |
| DTXSID50331538 |
| MZSPRSJAOSKAAT-UHFFFAOYSA-N |
| 4-(3-Methyl-2-butenyl)tryptophan # |
| C06067 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7459 | 74.59% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.3753 | 37.53% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9465 | 94.65% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7836 | 78.36% |
| P-glycoprotein inhibitior | - | 0.9050 | 90.50% |
| P-glycoprotein substrate | - | 0.7520 | 75.20% |
| CYP3A4 substrate | - | 0.5668 | 56.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7513 | 75.13% |
| CYP3A4 inhibition | - | 0.9179 | 91.79% |
| CYP2C9 inhibition | - | 0.7768 | 77.68% |
| CYP2C19 inhibition | - | 0.8293 | 82.93% |
| CYP2D6 inhibition | - | 0.8684 | 86.84% |
| CYP1A2 inhibition | - | 0.7802 | 78.02% |
| CYP2C8 inhibition | - | 0.8119 | 81.19% |
| CYP inhibitory promiscuity | - | 0.7825 | 78.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6860 | 68.60% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9708 | 97.08% |
| Skin irritation | - | 0.8013 | 80.13% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5748 | 57.48% |
| Micronuclear | + | 0.6674 | 66.74% |
| Hepatotoxicity | - | 0.5758 | 57.58% |
| skin sensitisation | - | 0.8232 | 82.32% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8659 | 86.59% |
| Acute Oral Toxicity (c) | III | 0.4883 | 48.83% |
| Estrogen receptor binding | + | 0.7025 | 70.25% |
| Androgen receptor binding | - | 0.7077 | 70.77% |
| Thyroid receptor binding | - | 0.6199 | 61.99% |
| Glucocorticoid receptor binding | + | 0.6862 | 68.62% |
| Aromatase binding | + | 0.6893 | 68.93% |
| PPAR gamma | + | 0.6799 | 67.99% |
| Honey bee toxicity | - | 0.9392 | 93.92% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9281 | 92.81% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.03% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.25% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.83% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.69% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.63% | 83.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.58% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.32% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.71% | 96.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.52% | 90.20% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.27% | 97.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.96% | 90.24% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.74% | 97.21% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.56% | 88.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.45% | 96.00% |
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 | 440903 |
| LOTUS | LTS0063164 |
| wikiData | Q82096655 |