3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
| Internal ID | 0359e67c-b9b7-4e2d-bd25-ddb765a3c01f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)N1)CC2=C(NC3=C(C=CC=C23)CC=C(C)C)C(C)(C)C=C |
| SMILES (Isomeric) | CC1C(=O)NC(C(=O)N1)CC2=C(NC3=C(C=CC=C23)CC=C(C)C)C(C)(C)C=C |
| InChI | InChI=1S/C24H31N3O2/c1-7-24(5,6)21-18(13-19-23(29)25-15(4)22(28)26-19)17-10-8-9-16(20(17)27-21)12-11-14(2)3/h7-11,15,19,27H,1,12-13H2,2-6H3,(H,25,29)(H,26,28) |
| InChI Key | QNQMVKRHUCFRIY-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)-7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1ec58e50-8637-11ee-ac05-f7ff668df7b9.jpg "2D Structure of 3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-7-(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 | - | 0.6449 | 64.49% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4908 | 49.08% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.8684 | 86.84% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7399 | 73.99% |
| BSEP inhibitior | + | 0.9190 | 91.90% |
| P-glycoprotein inhibitior | + | 0.6626 | 66.26% |
| P-glycoprotein substrate | + | 0.6319 | 63.19% |
| CYP3A4 substrate | + | 0.6428 | 64.28% |
| 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 | - | 0.5613 | 56.13% |
| 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 | - | 0.9916 | 99.16% |
| Skin irritation | - | 0.7807 | 78.07% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7593 | 75.93% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8245 | 82.45% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7946 | 79.46% |
| Acute Oral Toxicity (c) | III | 0.4831 | 48.31% |
| Estrogen receptor binding | + | 0.6984 | 69.84% |
| Androgen receptor binding | + | 0.5613 | 56.13% |
| Thyroid receptor binding | + | 0.7462 | 74.62% |
| Glucocorticoid receptor binding | + | 0.7091 | 70.91% |
| Aromatase binding | + | 0.5910 | 59.10% |
| PPAR gamma | + | 0.8437 | 84.37% |
| Honey bee toxicity | - | 0.8447 | 84.47% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 | 98.51% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.24% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.44% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.44% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.42% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.69% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.26% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.73% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.00% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.33% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.15% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.33% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.32% | 97.05% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.68% | 88.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.54% | 92.88% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.98% | 91.49% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.19% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.16% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.49% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.35% | 93.03% |
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compound!
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| PubChem | 85275545 |
| LOTUS | LTS0044029 |
| wikiData | Q104196003 |