6-[[2-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,3,5-trione
| Internal ID | 2c1c9144-e9e9-4564-8c9e-5bc0005c8fe4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 6-[[2-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,3,5-trione |
| SMILES (Canonical) | CC(=CCC1=CC2=C(C=C1)C(=C(N2)C(C)(C)C=C)C=C3C(=O)NC(=O)C(=O)N3)C |
| SMILES (Isomeric) | CC(=CCC1=CC2=C(C=C1)C(=C(N2)C(C)(C)C=C)C=C3C(=O)NC(=O)C(=O)N3)C |
| InChI | InChI=1S/C23H25N3O3/c1-6-23(4,5)19-16(12-18-20(27)26-22(29)21(28)25-18)15-10-9-14(8-7-13(2)3)11-17(15)24-19/h6-7,9-12,24H,1,8H2,2-5H3,(H,25,28)(H,26,27,29) |
| InChI Key | UMQMXLLNFXQTIE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H25N3O3 |
| Molecular Weight | 391.50 g/mol |
| Exact Mass | 391.18959167 g/mol |
| Topological Polar Surface Area (TPSA) | 91.10 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-[[2-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,3,5-trione](https://plantaedb.com/storage/docs/compounds/2023/11/02ecd830-8052-11ee-9109-2fa8a5260781.jpg "2D Structure of 6-[[2-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,3,5-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9746 | 97.46% |
| Caco-2 | - | 0.8331 | 83.31% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6249 | 62.49% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.8857 | 88.57% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9365 | 93.65% |
| P-glycoprotein inhibitior | + | 0.7010 | 70.10% |
| P-glycoprotein substrate | - | 0.5209 | 52.09% |
| CYP3A4 substrate | + | 0.5884 | 58.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | - | 0.5699 | 56.99% |
| CYP2C9 inhibition | + | 0.5567 | 55.67% |
| CYP2C19 inhibition | - | 0.5888 | 58.88% |
| CYP2D6 inhibition | - | 0.8044 | 80.44% |
| CYP1A2 inhibition | + | 0.5656 | 56.56% |
| CYP2C8 inhibition | - | 0.5739 | 57.39% |
| CYP inhibitory promiscuity | + | 0.8629 | 86.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5795 | 57.95% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9390 | 93.90% |
| Skin irritation | - | 0.7836 | 78.36% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6675 | 66.75% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8349 | 83.49% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7606 | 76.06% |
| Acute Oral Toxicity (c) | III | 0.5015 | 50.15% |
| Estrogen receptor binding | + | 0.8370 | 83.70% |
| Androgen receptor binding | + | 0.7701 | 77.01% |
| Thyroid receptor binding | + | 0.7686 | 76.86% |
| Glucocorticoid receptor binding | + | 0.6815 | 68.15% |
| Aromatase binding | + | 0.5538 | 55.38% |
| PPAR gamma | + | 0.8696 | 86.96% |
| Honey bee toxicity | - | 0.7857 | 78.57% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9666 | 96.66% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.65% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.40% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.19% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.23% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.86% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.49% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.80% | 98.59% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 86.51% | 97.88% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.32% | 83.57% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.29% | 96.90% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.30% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.03% | 92.88% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.18% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.59% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.64% | 91.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.77% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.23% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5490029 |
| LOTUS | LTS0259429 |
| wikiData | Q105275661 |