4-(3-Methylbut-2-enyl)-L-abrine
| Internal ID | 137bcb33-3ca5-499a-aa40-86eb3d348d11 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | (2S)-2-(methylamino)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-7,10,15,18-19H,8-9H2,1-3H3,(H,20,21)/t15-/m0/s1 |
| InChI Key | QQMWUGXCTSAHLX-HNNXBMFYSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C17H22N2O2 |
| Molecular Weight | 286.37 g/mol |
| Exact Mass | 286.168127949 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 75917-16-7 |
| 4-dimethylallyl-L-abrine |
| T637D9LW5H |
| N-Methyl-dimethylallyl L-tryptophan |
| 4-(3-methylbut-2-enyl)-L-abrine |
| UNII-T637D9LW5H |
| L-Tryptophan, N-methyl-4-(3-methyl-2-buten-1-yl)- |
| (2S)-2-(methylamino)-3-[4-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid |
| N-methyl-4-(3-methylbut-2-en-1-yl)-L-tryptophan |
| Namino-Methyl-4-dimethylallyl-L-tryptophan |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.5694 | 56.94% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5344 | 53.44% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.9259 | 92.59% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9066 | 90.66% |
| P-glycoprotein inhibitior | - | 0.8964 | 89.64% |
| P-glycoprotein substrate | - | 0.6783 | 67.83% |
| CYP3A4 substrate | - | 0.5098 | 50.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7299 | 72.99% |
| CYP3A4 inhibition | - | 0.8792 | 87.92% |
| CYP2C9 inhibition | - | 0.7333 | 73.33% |
| CYP2C19 inhibition | - | 0.7382 | 73.82% |
| CYP2D6 inhibition | - | 0.8398 | 83.98% |
| CYP1A2 inhibition | - | 0.7712 | 77.12% |
| CYP2C8 inhibition | - | 0.8452 | 84.52% |
| CYP inhibitory promiscuity | - | 0.7155 | 71.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7044 | 70.44% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8768 | 87.68% |
| Skin irritation | - | 0.7879 | 78.79% |
| Skin corrosion | - | 0.9307 | 93.07% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5353 | 53.53% |
| Micronuclear | + | 0.6974 | 69.74% |
| Hepatotoxicity | - | 0.6323 | 63.23% |
| skin sensitisation | - | 0.8295 | 82.95% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7234 | 72.34% |
| Acute Oral Toxicity (c) | III | 0.5127 | 51.27% |
| Estrogen receptor binding | + | 0.7657 | 76.57% |
| Androgen receptor binding | - | 0.6856 | 68.56% |
| Thyroid receptor binding | - | 0.6432 | 64.32% |
| Glucocorticoid receptor binding | + | 0.6821 | 68.21% |
| Aromatase binding | + | 0.7008 | 70.08% |
| PPAR gamma | + | 0.7180 | 71.80% |
| Honey bee toxicity | - | 0.8530 | 85.30% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9164 | 91.64% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.52% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.98% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.65% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.90% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.22% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.17% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.42% | 96.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.52% | 83.10% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.12% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.06% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.98% | 98.59% |
| CHEMBL5028 | O14672 | ADAM10 | 81.17% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.91% | 99.17% |
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 | 68294649 |
| LOTUS | LTS0185044 |
| wikiData | Q27136958 |