(3S,6S)-3-methyl-6-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
| Internal ID | 9b6765a0-11f1-48de-9927-a3da2026d0f2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6S)-3-methyl-6-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H23N3O2/c1-11(2)7-8-13-5-4-6-15-14(10-20-17(13)15)9-16-19(24)21-12(3)18(23)22-16/h4-7,10,12,16,20H,8-9H2,1-3H3,(H,21,24)(H,22,23)/t12-,16-/m0/s1 |
| InChI Key | IHJVJWQYVQWURS-LRDDRELGSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C19H23N3O2 |
| Molecular Weight | 325.40 g/mol |
| Exact Mass | 325.17902698 g/mol |
| Topological Polar Surface Area (TPSA) | 74.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL513584 |
| MEGxm0_000106 |
| (3S,6S)-3-methyl-6-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione |
![2D Structure of (3S,6S)-3-methyl-6-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/terezine-d.jpg "2D Structure of (3S,6S)-3-methyl-6-[[7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.5777 | 57.77% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5249 | 52.49% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.9012 | 90.12% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7399 | 73.99% |
| BSEP inhibitior | + | 0.8945 | 89.45% |
| P-glycoprotein inhibitior | - | 0.5659 | 56.59% |
| P-glycoprotein substrate | + | 0.5396 | 53.96% |
| CYP3A4 substrate | + | 0.5952 | 59.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8189 | 81.89% |
| CYP3A4 inhibition | + | 0.5853 | 58.53% |
| CYP2C9 inhibition | + | 0.5060 | 50.60% |
| CYP2C19 inhibition | + | 0.5743 | 57.43% |
| CYP2D6 inhibition | - | 0.8138 | 81.38% |
| CYP1A2 inhibition | - | 0.5744 | 57.44% |
| CYP2C8 inhibition | - | 0.7907 | 79.07% |
| CYP inhibitory promiscuity | + | 0.8091 | 80.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5880 | 58.80% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9982 | 99.82% |
| Skin irritation | - | 0.7960 | 79.60% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7939 | 79.39% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8637 | 86.37% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5846 | 58.46% |
| Acute Oral Toxicity (c) | III | 0.5179 | 51.79% |
| Estrogen receptor binding | + | 0.5942 | 59.42% |
| Androgen receptor binding | - | 0.5147 | 51.47% |
| Thyroid receptor binding | + | 0.5518 | 55.18% |
| Glucocorticoid receptor binding | + | 0.6639 | 66.39% |
| Aromatase binding | + | 0.6157 | 61.57% |
| PPAR gamma | + | 0.7992 | 79.92% |
| Honey bee toxicity | - | 0.8782 | 87.82% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8686 | 86.86% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.52% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.90% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.52% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.09% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.69% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.70% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.40% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.86% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.79% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.70% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.59% | 96.09% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.21% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.24% | 83.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.08% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.59% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.79% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.71% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.23% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.21% | 88.56% |
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 | 10245773 |
| LOTUS | LTS0033573 |
| wikiData | Q105113089 |