3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
| Internal ID | 9d4b017e-40a2-4372-b2d9-ff77ebed58b2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)N1)CC2=C(NC3=C2C=C(C=C3)CC=C(C)C)C(C)(C)C=C |
| SMILES (Isomeric) | CC1C(=O)NC(C(=O)N1)CC2=C(NC3=C2C=C(C=C3)CC=C(C)C)C(C)(C)C=C |
| InChI | InChI=1S/C24H31N3O2/c1-7-24(5,6)21-18(13-20-23(29)25-15(4)22(28)27-20)17-12-16(9-8-14(2)3)10-11-19(17)26-21/h7-8,10-12,15,20,26H,1,9,13H2,2-6H3,(H,25,29)(H,27,28) |
| InChI Key | WXGWEFVOPYZZTA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H31N3O2 |
| Molecular Weight | 393.50 g/mol |
| Exact Mass | 393.24162724 g/mol |
| Topological Polar Surface Area (TPSA) | 74.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/96297f70-846c-11ee-bbd8-896caa28053c.jpg "2D Structure of 3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | - | 0.7530 | 75.30% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4908 | 49.08% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8370 | 83.70% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7399 | 73.99% |
| BSEP inhibitior | + | 0.9543 | 95.43% |
| P-glycoprotein inhibitior | + | 0.6158 | 61.58% |
| P-glycoprotein substrate | + | 0.6862 | 68.62% |
| CYP3A4 substrate | + | 0.6183 | 61.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8311 | 83.11% |
| CYP3A4 inhibition | + | 0.5615 | 56.15% |
| CYP2C9 inhibition | + | 0.5241 | 52.41% |
| CYP2C19 inhibition | + | 0.5642 | 56.42% |
| CYP2D6 inhibition | - | 0.7715 | 77.15% |
| CYP1A2 inhibition | - | 0.5425 | 54.25% |
| CYP2C8 inhibition | + | 0.5465 | 54.65% |
| CYP inhibitory promiscuity | + | 0.8526 | 85.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5739 | 57.39% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9904 | 99.04% |
| Skin irritation | - | 0.7807 | 78.07% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8472 | 84.72% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8245 | 82.45% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8741 | 87.41% |
| Acute Oral Toxicity (c) | III | 0.4831 | 48.31% |
| Estrogen receptor binding | + | 0.6340 | 63.40% |
| Androgen receptor binding | + | 0.5678 | 56.78% |
| Thyroid receptor binding | + | 0.7233 | 72.33% |
| Glucocorticoid receptor binding | + | 0.5560 | 55.60% |
| Aromatase binding | + | 0.6077 | 60.77% |
| PPAR gamma | + | 0.8275 | 82.75% |
| Honey bee toxicity | - | 0.8269 | 82.69% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9562 | 95.62% |
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 | 98.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.57% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.94% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.48% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.81% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.82% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.06% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.07% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.85% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.11% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.68% | 98.59% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.56% | 96.90% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.11% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.01% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.19% | 89.34% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.94% | 92.88% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.83% | 94.01% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.67% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.57% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.49% | 91.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.49% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.57% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85275544 |
| LOTUS | LTS0144966 |
| wikiData | Q105314605 |