2-(2-methyl-3-en-2-yl)-1H-indole-3-carbaldehyde
| Internal ID | 01e74106-4e9d-4bc1-9c98-04a8c0548bf2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H15NO/c1-4-14(2,3)13-11(9-16)10-7-5-6-8-12(10)15-13/h4-9,15H,1H2,2-3H3 |
| InChI Key | FPXONGYDHZXWFC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H15NO |
| Molecular Weight | 213.27 g/mol |
| Exact Mass | 213.115364102 g/mol |
| Topological Polar Surface Area (TPSA) | 32.90 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5570 | 55.70% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5011 | 50.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8179 | 81.79% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6935 | 69.35% |
| P-glycoprotein inhibitior | - | 0.9263 | 92.63% |
| P-glycoprotein substrate | - | 0.9009 | 90.09% |
| CYP3A4 substrate | - | 0.5059 | 50.59% |
| CYP2C9 substrate | + | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.8504 | 85.04% |
| CYP3A4 inhibition | + | 0.5561 | 55.61% |
| CYP2C9 inhibition | - | 0.5491 | 54.91% |
| CYP2C19 inhibition | + | 0.8014 | 80.14% |
| CYP2D6 inhibition | - | 0.7171 | 71.71% |
| CYP1A2 inhibition | + | 0.7823 | 78.23% |
| CYP2C8 inhibition | - | 0.6928 | 69.28% |
| CYP inhibitory promiscuity | + | 0.7127 | 71.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5960 | 59.60% |
| Eye corrosion | - | 0.9735 | 97.35% |
| Eye irritation | + | 0.9270 | 92.70% |
| Skin irritation | - | 0.6275 | 62.75% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5511 | 55.11% |
| Micronuclear | + | 0.5859 | 58.59% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.5498 | 54.98% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4534 | 45.34% |
| Acute Oral Toxicity (c) | III | 0.7398 | 73.98% |
| Estrogen receptor binding | + | 0.7414 | 74.14% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5778 | 57.78% |
| Glucocorticoid receptor binding | - | 0.7249 | 72.49% |
| Aromatase binding | + | 0.6504 | 65.04% |
| PPAR gamma | + | 0.6448 | 64.48% |
| Honey bee toxicity | - | 0.8386 | 83.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9569 | 95.69% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.53% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.35% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.16% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.85% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.77% | 98.11% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 81.19% | 81.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.83% | 92.97% |
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 | 12270044 |
| LOTUS | LTS0273295 |
| wikiData | Q104166667 |