3-[[5-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione
| Internal ID | 2a37bf29-39fc-4370-b9dc-9704a70f2df8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-[[5-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione |
| SMILES (Canonical) | CC1C(=O)NC(=CC2=C(NC3=C2C=C(C=C3)CC(C(C)(C)Cl)O)C(C)(C)C=C)C(=O)N1 |
| SMILES (Isomeric) | CC1C(=O)NC(=CC2=C(NC3=C2C=C(C=C3)CC(C(C)(C)Cl)O)C(C)(C)C=C)C(=O)N1 |
| InChI | InChI=1S/C24H30ClN3O3/c1-7-23(3,4)20-16(12-18-22(31)26-13(2)21(30)28-18)15-10-14(8-9-17(15)27-20)11-19(29)24(5,6)25/h7-10,12-13,19,27,29H,1,11H2,2-6H3,(H,26,31)(H,28,30) |
| InChI Key | DKFVASQTSIAAEU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30ClN3O3 |
| Molecular Weight | 444.00 g/mol |
| Exact Mass | 443.1975695 g/mol |
| Topological Polar Surface Area (TPSA) | 94.20 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[[5-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/daccdfe0-8638-11ee-8019-6dabbcda0c17.jpg "2D Structure of 3-[[5-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylpiperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | - | 0.7970 | 79.70% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7325 | 73.25% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8454 | 84.54% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9582 | 95.82% |
| P-glycoprotein inhibitior | - | 0.5487 | 54.87% |
| P-glycoprotein substrate | + | 0.5816 | 58.16% |
| CYP3A4 substrate | + | 0.6495 | 64.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8510 | 85.10% |
| CYP3A4 inhibition | + | 0.5742 | 57.42% |
| CYP2C9 inhibition | - | 0.5410 | 54.10% |
| CYP2C19 inhibition | - | 0.5334 | 53.34% |
| CYP2D6 inhibition | - | 0.8718 | 87.18% |
| CYP1A2 inhibition | - | 0.5854 | 58.54% |
| CYP2C8 inhibition | + | 0.6322 | 63.22% |
| CYP inhibitory promiscuity | + | 0.7279 | 72.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6859 | 68.59% |
| Carcinogenicity (trinary) | Non-required | 0.5026 | 50.26% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9692 | 96.92% |
| Skin irritation | - | 0.7802 | 78.02% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7506 | 75.06% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6462 | 64.62% |
| skin sensitisation | - | 0.8334 | 83.34% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8264 | 82.64% |
| Acute Oral Toxicity (c) | III | 0.5362 | 53.62% |
| Estrogen receptor binding | + | 0.7575 | 75.75% |
| Androgen receptor binding | + | 0.7132 | 71.32% |
| Thyroid receptor binding | + | 0.7559 | 75.59% |
| Glucocorticoid receptor binding | + | 0.6514 | 65.14% |
| Aromatase binding | + | 0.6372 | 63.72% |
| PPAR gamma | + | 0.8656 | 86.56% |
| Honey bee toxicity | - | 0.7063 | 70.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5347 | 53.47% |
| Fish aquatic toxicity | + | 0.9461 | 94.61% |
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 | 98.88% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.84% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.24% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.55% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.60% | 91.49% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.53% | 92.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.80% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.36% | 89.34% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.74% | 83.57% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.54% | 96.90% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.53% | 91.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.51% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.63% | 89.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.57% | 90.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.30% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.02% | 94.75% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.84% | 96.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.69% | 92.29% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.31% | 85.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74080492 |
| LOTUS | LTS0272141 |
| wikiData | Q103818465 |