6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,3,5-trione
| Internal ID | 277386b9-22cc-4685-8650-efdb70085982 |
| 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)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,3,5-trione |
| SMILES (Canonical) | CC(=CCC1=CC(=C2C(=C1)C(=C(N2)C(C)(C)C=C)C=C3C(=O)NC(=O)C(=O)N3)CC=C(C)C)C |
| SMILES (Isomeric) | CC(=CCC1=CC(=C2C(=C1)C(=C(N2)C(C)(C)C=C)C=C3C(=O)NC(=O)C(=O)N3)CC=C(C)C)C |
| InChI | InChI=1S/C28H33N3O3/c1-8-28(6,7)24-21(15-22-25(32)31-27(34)26(33)29-22)20-14-18(11-9-16(2)3)13-19(23(20)30-24)12-10-17(4)5/h8-10,13-15,30H,1,11-12H2,2-7H3,(H,29,33)(H,31,32,34) |
| InChI Key | GCHDROIDNAKPAB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H33N3O3 |
| Molecular Weight | 459.60 g/mol |
| Exact Mass | 459.25219192 g/mol |
| Topological Polar Surface Area (TPSA) | 91.10 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,3,5-trione](https://plantaedb.com/storage/docs/compounds/2023/11/fcdcda70-7e8b-11ee-8040-e3ecefdadb79.jpg "2D Structure of 6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,3,5-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | - | 0.8566 | 85.66% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6842 | 68.42% |
| OATP2B1 inhibitior | - | 0.7129 | 71.29% |
| OATP1B1 inhibitior | + | 0.8948 | 89.48% |
| OATP1B3 inhibitior | + | 0.9309 | 93.09% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9838 | 98.38% |
| P-glycoprotein inhibitior | + | 0.8183 | 81.83% |
| P-glycoprotein substrate | - | 0.5827 | 58.27% |
| CYP3A4 substrate | + | 0.6000 | 60.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | - | 0.6080 | 60.80% |
| CYP2C9 inhibition | + | 0.5172 | 51.72% |
| CYP2C19 inhibition | - | 0.5564 | 55.64% |
| CYP2D6 inhibition | - | 0.7833 | 78.33% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.7484 | 74.84% |
| CYP inhibitory promiscuity | + | 0.7983 | 79.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6314 | 63.14% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9138 | 91.38% |
| Skin irritation | - | 0.7812 | 78.12% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7903 | 79.03% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8283 | 82.83% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6895 | 68.95% |
| Acute Oral Toxicity (c) | III | 0.5355 | 53.55% |
| Estrogen receptor binding | + | 0.7261 | 72.61% |
| Androgen receptor binding | + | 0.7080 | 70.80% |
| Thyroid receptor binding | + | 0.7247 | 72.47% |
| Glucocorticoid receptor binding | + | 0.6838 | 68.38% |
| Aromatase binding | + | 0.5370 | 53.70% |
| PPAR gamma | + | 0.8227 | 82.27% |
| Honey bee toxicity | - | 0.7988 | 79.88% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9802 | 98.02% |
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 | 97.85% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.78% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.25% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.15% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.89% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.88% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.10% | 98.59% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.99% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.11% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.99% | 89.34% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.83% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.72% | 94.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.22% | 92.88% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.76% | 93.03% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.86% | 88.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.02% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.50% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.73% | 90.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.79% | 96.90% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.74% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.52% | 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 | 76417371 |
| LOTUS | LTS0228457 |
| wikiData | Q105351875 |