Tetra(indol-3-yl)ethanone
| Internal ID | 610e463e-048b-44cc-a0c7-a6e6489d9df1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 1,2,2,2-tetrakis(1H-indol-3-yl)ethanone |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=CN2)C(=O)C(C3=CNC4=CC=CC=C43)(C5=CNC6=CC=CC=C65)C7=CNC8=CC=CC=C87 |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=CN2)C(=O)C(C3=CNC4=CC=CC=C43)(C5=CNC6=CC=CC=C65)C7=CNC8=CC=CC=C87 |
| InChI | InChI=1S/C34H24N4O/c39-33(25-17-35-29-13-5-1-9-21(25)29)34(26-18-36-30-14-6-2-10-22(26)30,27-19-37-31-15-7-3-11-23(27)31)28-20-38-32-16-8-4-12-24(28)32/h1-20,35-38H |
| InChI Key | FLGADMUFJYPECJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H24N4O |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.19501140 g/mol |
| Topological Polar Surface Area (TPSA) | 80.20 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 7.83 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | - | 0.7506 | 75.06% |
| Blood Brain Barrier | + | 0.8379 | 83.79% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7025 | 70.25% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.9410 | 94.10% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9295 | 92.95% |
| P-glycoprotein inhibitior | - | 0.4926 | 49.26% |
| P-glycoprotein substrate | - | 0.9399 | 93.99% |
| CYP3A4 substrate | - | 0.5678 | 56.78% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8283 | 82.83% |
| CYP3A4 inhibition | + | 0.6699 | 66.99% |
| CYP2C9 inhibition | + | 0.6064 | 60.64% |
| CYP2C19 inhibition | + | 0.5539 | 55.39% |
| CYP2D6 inhibition | - | 0.5949 | 59.49% |
| CYP1A2 inhibition | + | 0.7899 | 78.99% |
| CYP2C8 inhibition | - | 0.7524 | 75.24% |
| CYP inhibitory promiscuity | + | 0.8913 | 89.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5358 | 53.58% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | + | 0.6309 | 63.09% |
| Skin irritation | - | 0.7125 | 71.25% |
| Skin corrosion | - | 0.9761 | 97.61% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5992 | 59.92% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8489 | 84.89% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7119 | 71.19% |
| Acute Oral Toxicity (c) | III | 0.5746 | 57.46% |
| Estrogen receptor binding | + | 0.9293 | 92.93% |
| Androgen receptor binding | + | 0.7355 | 73.55% |
| Thyroid receptor binding | + | 0.7267 | 72.67% |
| Glucocorticoid receptor binding | + | 0.8025 | 80.25% |
| Aromatase binding | + | 0.8341 | 83.41% |
| PPAR gamma | + | 0.8359 | 83.59% |
| Honey bee toxicity | - | 0.9508 | 95.08% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.5939 | 59.39% |
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 | 93.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.56% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.69% | 94.62% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.66% | 92.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.44% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.16% | 88.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.66% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.49% | 93.03% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.68% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591209 |
| LOTUS | LTS0238669 |
| wikiData | Q103819097 |