(E)-2-methyl-4-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]but-2-en-1-ol
| Internal ID | 48f6c396-34cc-4289-b146-312cbd26d326 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (E)-2-methyl-4-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]but-2-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H23NO/c1-13(2)7-9-15-5-4-6-17-16(11-19-18(15)17)10-8-14(3)12-20/h4-8,11,19-20H,9-10,12H2,1-3H3/b14-8+ |
| InChI Key | QPUMQAOJZCJHTO-RIYZIHGNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H23NO |
| Molecular Weight | 269.40 g/mol |
| Exact Mass | 269.177964357 g/mol |
| Topological Polar Surface Area (TPSA) | 36.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (E)-2-methyl-4-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]but-2-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e-2-methyl-4-7-3-methylbut-2-enyl-1h-indol-3-ylbut-2-en-1-ol.jpg "2D Structure of (E)-2-methyl-4-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]but-2-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.8726 | 87.26% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4028 | 40.28% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9288 | 92.88% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7321 | 73.21% |
| P-glycoprotein inhibitior | - | 0.8932 | 89.32% |
| P-glycoprotein substrate | - | 0.7096 | 70.96% |
| CYP3A4 substrate | - | 0.5062 | 50.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3477 | 34.77% |
| CYP3A4 inhibition | + | 0.5141 | 51.41% |
| CYP2C9 inhibition | - | 0.5084 | 50.84% |
| CYP2C19 inhibition | + | 0.5286 | 52.86% |
| CYP2D6 inhibition | - | 0.6414 | 64.14% |
| CYP1A2 inhibition | + | 0.7241 | 72.41% |
| CYP2C8 inhibition | - | 0.8467 | 84.67% |
| CYP inhibitory promiscuity | + | 0.6918 | 69.18% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6187 | 61.87% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.7352 | 73.52% |
| Skin irritation | - | 0.7426 | 74.26% |
| Skin corrosion | - | 0.8867 | 88.67% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6702 | 67.02% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5296 | 52.96% |
| skin sensitisation | - | 0.7306 | 73.06% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6835 | 68.35% |
| Acute Oral Toxicity (c) | III | 0.6637 | 66.37% |
| Estrogen receptor binding | + | 0.8534 | 85.34% |
| Androgen receptor binding | - | 0.7500 | 75.00% |
| Thyroid receptor binding | + | 0.6167 | 61.67% |
| Glucocorticoid receptor binding | + | 0.6781 | 67.81% |
| Aromatase binding | + | 0.7393 | 73.93% |
| PPAR gamma | + | 0.9154 | 91.54% |
| Honey bee toxicity | - | 0.9291 | 92.91% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9735 | 97.35% |
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 | 95.81% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.42% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.94% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.79% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.21% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.28% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.66% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.29% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.82% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.05% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11196485 |
| LOTUS | LTS0177219 |
| wikiData | Q105225609 |