3-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione
| Internal ID | 73183012-f5b8-44fd-bba6-1e9f793b5d2a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 3-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H35N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-16,32H,1,6,12-13H2,2-5,7-8H3,(H,30,34)(H,31,33) |
| InChI Key | VSBQPALPNZDMGB-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H35N3O2 |
| Molecular Weight | 457.60 g/mol |
| Exact Mass | 457.27292737 g/mol |
| Topological Polar Surface Area (TPSA) | 74.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/aede2030-83c0-11ee-9aae-e799c9000115.jpg "2D Structure of 3-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.8122 | 81.22% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7365 | 73.65% |
| OATP2B1 inhibitior | - | 0.7162 | 71.62% |
| OATP1B1 inhibitior | + | 0.8824 | 88.24% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9533 | 95.33% |
| P-glycoprotein inhibitior | + | 0.7762 | 77.62% |
| P-glycoprotein substrate | - | 0.5887 | 58.87% |
| CYP3A4 substrate | + | 0.5920 | 59.20% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8614 | 86.14% |
| CYP3A4 inhibition | + | 0.6312 | 63.12% |
| CYP2C9 inhibition | + | 0.6034 | 60.34% |
| CYP2C19 inhibition | + | 0.5519 | 55.19% |
| CYP2D6 inhibition | - | 0.8035 | 80.35% |
| CYP1A2 inhibition | + | 0.5550 | 55.50% |
| CYP2C8 inhibition | - | 0.7045 | 70.45% |
| CYP inhibitory promiscuity | + | 0.8712 | 87.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6542 | 65.42% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.7915 | 79.15% |
| Skin irritation | - | 0.7898 | 78.98% |
| Skin corrosion | - | 0.9249 | 92.49% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4875 | 48.75% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8067 | 80.67% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7541 | 75.41% |
| Acute Oral Toxicity (c) | III | 0.5445 | 54.45% |
| Estrogen receptor binding | + | 0.7325 | 73.25% |
| Androgen receptor binding | + | 0.6460 | 64.60% |
| Thyroid receptor binding | + | 0.6694 | 66.94% |
| Glucocorticoid receptor binding | + | 0.6073 | 60.73% |
| Aromatase binding | + | 0.5657 | 56.57% |
| PPAR gamma | + | 0.7406 | 74.06% |
| Honey bee toxicity | - | 0.7405 | 74.05% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 | 97.37% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.68% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.29% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.11% | 85.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.84% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.26% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.37% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.71% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.11% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.45% | 93.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.40% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.29% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.52% | 91.49% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.47% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.18% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.53% | 93.03% |
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 | 74051562 |
| LOTUS | LTS0233475 |
| wikiData | Q105292117 |