(3Z)-3-[[5-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione
| Internal ID | 550a67cf-ef7d-4e12-b0cd-41a5bdc7a69b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | (3Z)-3-[[5-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27N3O3/c1-7-23(3,4)20-16(12-18-22(29)25-13(2)21(28)27-18)15-10-14(8-9-17(15)26-20)11-19-24(5,6)30-19/h7-10,12,19,26H,1-2,11H2,3-6H3,(H,25,29)(H,27,28)/b18-12-/t19-/m1/s1 |
| InChI Key | XMXFNKUBZDSBML-XLXASQRYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H27N3O3 |
| Molecular Weight | 405.50 g/mol |
| Exact Mass | 405.20524173 g/mol |
| Topological Polar Surface Area (TPSA) | 86.50 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3Z)-3-[[5-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/775e9820-8263-11ee-96b4-eb027cc04265.jpg "2D Structure of (3Z)-3-[[5-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | - | 0.8088 | 80.88% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6555 | 65.55% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8480 | 84.80% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8734 | 87.34% |
| P-glycoprotein inhibitior | + | 0.6297 | 62.97% |
| P-glycoprotein substrate | - | 0.5234 | 52.34% |
| CYP3A4 substrate | + | 0.6337 | 63.37% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8610 | 86.10% |
| CYP3A4 inhibition | + | 0.6499 | 64.99% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5081 | 50.81% |
| CYP2D6 inhibition | - | 0.8566 | 85.66% |
| CYP1A2 inhibition | + | 0.5649 | 56.49% |
| CYP2C8 inhibition | + | 0.6194 | 61.94% |
| CYP inhibitory promiscuity | + | 0.7964 | 79.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5737 | 57.37% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.8781 | 87.81% |
| Skin irritation | - | 0.7795 | 77.95% |
| Skin corrosion | - | 0.9204 | 92.04% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5491 | 54.91% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8045 | 80.45% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8134 | 81.34% |
| Acute Oral Toxicity (c) | III | 0.5478 | 54.78% |
| Estrogen receptor binding | + | 0.8182 | 81.82% |
| Androgen receptor binding | + | 0.6880 | 68.80% |
| Thyroid receptor binding | + | 0.7670 | 76.70% |
| Glucocorticoid receptor binding | + | 0.7310 | 73.10% |
| Aromatase binding | + | 0.7019 | 70.19% |
| PPAR gamma | + | 0.8489 | 84.89% |
| Honey bee toxicity | - | 0.6555 | 65.55% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9697 | 96.97% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.43% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.10% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.51% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.05% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.55% | 92.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.56% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.95% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.53% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.71% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.56% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.91% | 96.09% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 86.28% | 81.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.97% | 91.49% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.23% | 90.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.19% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.87% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.82% | 94.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.76% | 92.97% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.39% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.79% | 96.77% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.97% | 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 | 162984553 |
| LOTUS | LTS0273219 |
| wikiData | Q105331488 |