1H-Indole-3-ethanol, beta-1H-indol-3-yl-, acetate (ester)
| Internal ID | 33cc2bbd-29fe-4399-9e0c-38f48ed31ab5 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 2,2-bis(1H-indol-3-yl)ethyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18N2O2/c1-13(23)24-12-18(16-10-21-19-8-4-2-6-14(16)19)17-11-22-20-9-5-3-7-15(17)20/h2-11,18,21-22H,12H2,1H3 |
| InChI Key | WVYKLTYBFRKLOT-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C20H18N2O2 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.136827821 g/mol |
| Topological Polar Surface Area (TPSA) | 57.90 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| streptindole |
| 1H-Indole-3-ethanol, beta-1H-indol-3-yl-, acetate (ester) |
| beta-1H-Indol-3-yl-1H-indole-3-ethanol acetate (ester) |
| DTXSID00236963 |
| 2,2-Di(1H-indol-3-yl)ethyl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6298 | 62.98% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7504 | 75.04% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9405 | 94.05% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9434 | 94.34% |
| P-glycoprotein inhibitior | - | 0.4316 | 43.16% |
| P-glycoprotein substrate | - | 0.8777 | 87.77% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.8356 | 83.56% |
| CYP3A4 inhibition | + | 0.6593 | 65.93% |
| CYP2C9 inhibition | + | 0.6665 | 66.65% |
| CYP2C19 inhibition | + | 0.7822 | 78.22% |
| CYP2D6 inhibition | - | 0.6805 | 68.05% |
| CYP1A2 inhibition | + | 0.9432 | 94.32% |
| CYP2C8 inhibition | - | 0.8709 | 87.09% |
| CYP inhibitory promiscuity | + | 0.8765 | 87.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6327 | 63.27% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9403 | 94.03% |
| Skin irritation | - | 0.7708 | 77.08% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7121 | 71.21% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.9054 | 90.54% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6930 | 69.30% |
| Acute Oral Toxicity (c) | III | 0.5797 | 57.97% |
| Estrogen receptor binding | + | 0.9009 | 90.09% |
| Androgen receptor binding | + | 0.7322 | 73.22% |
| Thyroid receptor binding | + | 0.5545 | 55.45% |
| Glucocorticoid receptor binding | + | 0.7037 | 70.37% |
| Aromatase binding | + | 0.7073 | 70.73% |
| PPAR gamma | + | 0.6759 | 67.59% |
| Honey bee toxicity | - | 0.9297 | 92.97% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.8928 | 89.28% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.14% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.78% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.16% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.98% | 94.08% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.09% | 89.44% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.89% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.27% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.53% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135431 |
| LOTUS | LTS0031437 |
| wikiData | Q77569312 |