(6Z)-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,3,5-trione
| Internal ID | 4f8d87b6-341d-47fa-9cde-8999ce08f0e9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (6Z)-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,3,5-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H17N3O3/c1-4-18(2,3)14-11(10-7-5-6-8-12(10)19-14)9-13-15(22)21-17(24)16(23)20-13/h4-9,19H,1H2,2-3H3,(H,20,23)(H,21,22,24)/b13-9- |
| InChI Key | NMYIPKXDNJVHNS-LCYFTJDESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H17N3O3 |
| Molecular Weight | 323.30 g/mol |
| Exact Mass | 323.12699141 g/mol |
| Topological Polar Surface Area (TPSA) | 91.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (6Z)-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,3,5-trione](https://plantaedb.com/storage/docs/compounds/2023/11/6z-6-2-2-methylbut-3-en-2-yl-1h-indol-3-ylmethylidenepiperazine-235-trione.jpg "2D Structure of (6Z)-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,3,5-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | - | 0.6098 | 60.98% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7132 | 71.32% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8808 | 88.08% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7240 | 72.40% |
| P-glycoprotein inhibitior | - | 0.6435 | 64.35% |
| P-glycoprotein substrate | - | 0.8427 | 84.27% |
| CYP3A4 substrate | + | 0.5772 | 57.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8827 | 88.27% |
| CYP3A4 inhibition | - | 0.5792 | 57.92% |
| CYP2C9 inhibition | - | 0.5589 | 55.89% |
| CYP2C19 inhibition | - | 0.6772 | 67.72% |
| CYP2D6 inhibition | - | 0.8302 | 83.02% |
| CYP1A2 inhibition | + | 0.5481 | 54.81% |
| CYP2C8 inhibition | - | 0.6978 | 69.78% |
| CYP inhibitory promiscuity | + | 0.7051 | 70.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5782 | 57.82% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9539 | 95.39% |
| Skin irritation | - | 0.8030 | 80.30% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6449 | 64.49% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8494 | 84.94% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5900 | 59.00% |
| Acute Oral Toxicity (c) | III | 0.5259 | 52.59% |
| Estrogen receptor binding | + | 0.8639 | 86.39% |
| Androgen receptor binding | + | 0.7220 | 72.20% |
| Thyroid receptor binding | + | 0.7037 | 70.37% |
| Glucocorticoid receptor binding | + | 0.7305 | 73.05% |
| Aromatase binding | + | 0.6584 | 65.84% |
| PPAR gamma | + | 0.8565 | 85.65% |
| Honey bee toxicity | - | 0.8100 | 81.00% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9213 | 92.13% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.13% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.04% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.58% | 92.97% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.24% | 94.75% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 88.76% | 81.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.14% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.46% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.46% | 94.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.41% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.23% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.59% | 89.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.85% | 94.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.86% | 91.49% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.73% | 94.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.69% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.35% | 98.59% |
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 | 25765905 |
| LOTUS | LTS0004364 |
| wikiData | Q27896942 |