3-[[7-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione
| Internal ID | ffd1991d-1795-475c-82c0-392df97f1852 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 3-[[7-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40ClN3O3/c1-9-28(5,6)25-21(15-22-27(36)31-17(4)26(35)32-22)20-13-18(11-10-16(2)3)12-19(24(20)33-25)14-23(34)29(7,8)30/h9-10,12-13,17,22-23,33-34H,1,11,14-15H2,2-8H3,(H,31,36)(H,32,35) |
| InChI Key | KORJXHWEJZNGQF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40ClN3O3 |
| Molecular Weight | 514.10 g/mol |
| Exact Mass | 513.2758198 g/mol |
| Topological Polar Surface Area (TPSA) | 94.20 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 3-[[7-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b3a4dc40-85e4-11ee-baa5-b12279299506.jpg "2D Structure of 3-[[7-(3-chloro-2-hydroxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | - | 0.8012 | 80.12% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7245 | 72.45% |
| OATP2B1 inhibitior | - | 0.7101 | 71.01% |
| OATP1B1 inhibitior | + | 0.8466 | 84.66% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8399 | 83.99% |
| BSEP inhibitior | + | 0.9792 | 97.92% |
| P-glycoprotein inhibitior | + | 0.6730 | 67.30% |
| P-glycoprotein substrate | + | 0.6354 | 63.54% |
| CYP3A4 substrate | + | 0.6610 | 66.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8116 | 81.16% |
| CYP3A4 inhibition | - | 0.5714 | 57.14% |
| CYP2C9 inhibition | - | 0.5826 | 58.26% |
| CYP2C19 inhibition | - | 0.5207 | 52.07% |
| CYP2D6 inhibition | - | 0.8479 | 84.79% |
| CYP1A2 inhibition | - | 0.6930 | 69.30% |
| CYP2C8 inhibition | + | 0.5471 | 54.71% |
| CYP inhibitory promiscuity | + | 0.7045 | 70.45% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7421 | 74.21% |
| Carcinogenicity (trinary) | Non-required | 0.5416 | 54.16% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9603 | 96.03% |
| Skin irritation | - | 0.7651 | 76.51% |
| Skin corrosion | - | 0.9196 | 91.96% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7470 | 74.70% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8325 | 83.25% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8133 | 81.33% |
| Acute Oral Toxicity (c) | III | 0.5088 | 50.88% |
| Estrogen receptor binding | + | 0.6400 | 64.00% |
| Androgen receptor binding | + | 0.5887 | 58.87% |
| Thyroid receptor binding | + | 0.6714 | 67.14% |
| Glucocorticoid receptor binding | + | 0.6894 | 68.94% |
| Aromatase binding | + | 0.5928 | 59.28% |
| PPAR gamma | + | 0.7621 | 76.21% |
| Honey bee toxicity | - | 0.6602 | 66.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9745 | 97.45% |
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 | 98.86% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.85% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.54% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.50% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.52% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.00% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.53% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.07% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.37% | 97.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.28% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.15% | 86.33% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.56% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.39% | 96.90% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.38% | 98.59% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.36% | 92.88% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.19% | 85.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.08% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.51% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.41% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.49% | 98.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.33% | 97.05% |
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 | 142737380 |
| LOTUS | LTS0127973 |
| wikiData | Q104170477 |