3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
| Internal ID | 3330a3a6-1d11-49d3-8e4e-bcabea5b8042 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H29N3O2/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/h7-11,13,15,27H,1,12H2,2-6H3,(H,25,29)(H,26,28) |
| InChI Key | CVRBXJYAJQNPNW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29N3O2 |
| Molecular Weight | 391.50 g/mol |
| Exact Mass | 391.22597718 g/mol |
| Topological Polar Surface Area (TPSA) | 74.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 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]methylidene]piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8b5ebd20-85d9-11ee-9b44-c5db9a06034f.jpg "2D Structure of 3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | - | 0.6293 | 62.93% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6639 | 66.39% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.8821 | 88.21% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9253 | 92.53% |
| P-glycoprotein inhibitior | + | 0.7062 | 70.62% |
| P-glycoprotein substrate | + | 0.5938 | 59.38% |
| CYP3A4 substrate | + | 0.6506 | 65.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8691 | 86.91% |
| CYP3A4 inhibition | + | 0.6668 | 66.68% |
| CYP2C9 inhibition | + | 0.6266 | 62.66% |
| CYP2C19 inhibition | + | 0.5619 | 56.19% |
| CYP2D6 inhibition | - | 0.7851 | 78.51% |
| CYP1A2 inhibition | + | 0.5647 | 56.47% |
| CYP2C8 inhibition | + | 0.4889 | 48.89% |
| CYP inhibitory promiscuity | + | 0.9068 | 90.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6127 | 61.27% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9827 | 98.27% |
| Skin irritation | - | 0.7895 | 78.95% |
| Skin corrosion | - | 0.9288 | 92.88% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7784 | 77.84% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8212 | 82.12% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7085 | 70.85% |
| Acute Oral Toxicity (c) | III | 0.5271 | 52.71% |
| Estrogen receptor binding | + | 0.8358 | 83.58% |
| Androgen receptor binding | + | 0.7406 | 74.06% |
| Thyroid receptor binding | + | 0.7723 | 77.23% |
| Glucocorticoid receptor binding | + | 0.7290 | 72.90% |
| Aromatase binding | + | 0.5833 | 58.33% |
| PPAR gamma | + | 0.8883 | 88.83% |
| Honey bee toxicity | - | 0.7489 | 74.89% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9648 | 96.48% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.65% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.35% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.69% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.80% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.24% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.72% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.93% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.85% | 92.88% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.44% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.85% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.53% | 88.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.64% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.44% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.18% | 91.49% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.99% | 93.03% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.83% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.19% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.75% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.34% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74080676 |
| LOTUS | LTS0134791 |
| wikiData | Q104992509 |