3,6-bis[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
| Internal ID | 29ce40bd-440e-4e0b-8b3f-86f7dc1127ad |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 3,6-bis[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione |
| SMILES (Canonical) | CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3C(=O)NC(C(=O)N3)CC4=C(NC5=CC=CC=C54)C(C)(C)C=C |
| SMILES (Isomeric) | CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3C(=O)NC(C(=O)N3)CC4=C(NC5=CC=CC=C54)C(C)(C)C=C |
| InChI | InChI=1S/C32H36N4O2/c1-7-31(3,4)27-21(19-13-9-11-15-23(19)33-27)17-25-29(37)36-26(30(38)35-25)18-22-20-14-10-12-16-24(20)34-28(22)32(5,6)8-2/h7-16,25-26,33-34H,1-2,17-18H2,3-6H3,(H,35,38)(H,36,37) |
| InChI Key | UHTOUBUBRNIMLK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36N4O2 |
| Molecular Weight | 508.70 g/mol |
| Exact Mass | 508.28382640 g/mol |
| Topological Polar Surface Area (TPSA) | 89.80 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 5.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3,6-bis[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/36-bis2-2-methylbut-3-en-2-yl-1h-indol-3-ylmethylpiperazine-25-dione.jpg "2D Structure of 3,6-bis[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | - | 0.8445 | 84.45% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6416 | 64.16% |
| OATP2B1 inhibitior | - | 0.5687 | 56.87% |
| OATP1B1 inhibitior | + | 0.7979 | 79.79% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8399 | 83.99% |
| BSEP inhibitior | + | 0.9816 | 98.16% |
| P-glycoprotein inhibitior | + | 0.7631 | 76.31% |
| P-glycoprotein substrate | - | 0.6594 | 65.94% |
| CYP3A4 substrate | + | 0.5815 | 58.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8311 | 83.11% |
| CYP3A4 inhibition | + | 0.5227 | 52.27% |
| CYP2C9 inhibition | - | 0.6318 | 63.18% |
| CYP2C19 inhibition | - | 0.5059 | 50.59% |
| CYP2D6 inhibition | - | 0.7977 | 79.77% |
| CYP1A2 inhibition | - | 0.6345 | 63.45% |
| CYP2C8 inhibition | + | 0.4891 | 48.91% |
| CYP inhibitory promiscuity | + | 0.7862 | 78.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5297 | 52.97% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9369 | 93.69% |
| Skin irritation | - | 0.8020 | 80.20% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7994 | 79.94% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5835 | 58.35% |
| skin sensitisation | - | 0.8410 | 84.10% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7033 | 70.33% |
| Acute Oral Toxicity (c) | III | 0.4991 | 49.91% |
| Estrogen receptor binding | + | 0.7689 | 76.89% |
| Androgen receptor binding | + | 0.6594 | 65.94% |
| Thyroid receptor binding | + | 0.6797 | 67.97% |
| Glucocorticoid receptor binding | + | 0.6948 | 69.48% |
| Aromatase binding | + | 0.6450 | 64.50% |
| PPAR gamma | + | 0.7875 | 78.75% |
| Honey bee toxicity | - | 0.8467 | 84.67% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8858 | 88.58% |
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 | 97.28% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.06% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.71% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.93% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.53% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.87% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.04% | 88.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.48% | 91.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.02% | 98.59% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.60% | 92.97% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.18% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.00% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.90% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.37% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.88% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.62% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73113606 |
| LOTUS | LTS0095768 |
| wikiData | Q104198228 |