3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-4,5-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
| Internal ID | 350da641-379c-4191-b1bb-371db53aec6e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-4,5-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H39N3O2/c1-9-29(7,8)26-22(16-24-28(34)30-19(6)27(33)32-24)25-21(14-11-18(4)5)20(12-10-17(2)3)13-15-23(25)31-26/h9-11,13,15,19,24,31H,1,12,14,16H2,2-8H3,(H,30,34)(H,32,33) |
| InChI Key | XYEWKBJTXXXGRB-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H39N3O2 |
| Molecular Weight | 461.60 g/mol |
| Exact Mass | 461.30422750 g/mol |
| Topological Polar Surface Area (TPSA) | 74.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-4,5-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/31f61c60-834e-11ee-8837-fb34ea1b82e4.jpg "2D Structure of 3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-4,5-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | - | 0.7287 | 72.87% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5859 | 58.59% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.8514 | 85.14% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9892 | 98.92% |
| P-glycoprotein inhibitior | + | 0.8160 | 81.60% |
| P-glycoprotein substrate | + | 0.5935 | 59.35% |
| CYP3A4 substrate | + | 0.5999 | 59.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8311 | 83.11% |
| CYP3A4 inhibition | + | 0.5543 | 55.43% |
| CYP2C9 inhibition | + | 0.5278 | 52.78% |
| CYP2C19 inhibition | + | 0.5650 | 56.50% |
| CYP2D6 inhibition | - | 0.7711 | 77.11% |
| CYP1A2 inhibition | - | 0.6251 | 62.51% |
| CYP2C8 inhibition | + | 0.5434 | 54.34% |
| CYP inhibitory promiscuity | + | 0.7876 | 78.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5978 | 59.78% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9713 | 97.13% |
| Skin irritation | - | 0.7762 | 77.62% |
| Skin corrosion | - | 0.9237 | 92.37% |
| Ames mutagenesis | - | 0.5364 | 53.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8701 | 87.01% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8295 | 82.95% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6802 | 68.02% |
| Acute Oral Toxicity (c) | III | 0.4985 | 49.85% |
| Estrogen receptor binding | + | 0.7155 | 71.55% |
| Androgen receptor binding | + | 0.6180 | 61.80% |
| Thyroid receptor binding | + | 0.7623 | 76.23% |
| Glucocorticoid receptor binding | + | 0.7243 | 72.43% |
| Aromatase binding | + | 0.5546 | 55.46% |
| PPAR gamma | + | 0.7904 | 79.04% |
| Honey bee toxicity | - | 0.8314 | 83.14% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9896 | 98.96% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.66% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.19% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.83% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.20% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.16% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.72% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.60% | 92.88% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.50% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.46% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.22% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.25% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.52% | 97.05% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.98% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.22% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.87% | 90.08% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.66% | 91.71% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.22% | 94.01% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.10% | 88.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.07% | 100.00% |
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 | 74080578 |
| LOTUS | LTS0232983 |
| wikiData | Q104201450 |