1-(6-Hydroxyhexyl)indole-3-carbaldehyde
| Internal ID | 45a9f2f5-a630-44d2-946e-f34033f439f4 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > N-alkylindoles |
| IUPAC Name | 1-(6-hydroxyhexyl)indole-3-carbaldehyde |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=CN2CCCCCCO)C=O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=CN2CCCCCCO)C=O |
| InChI | InChI=1S/C15H19NO2/c17-10-6-2-1-5-9-16-11-13(12-18)14-7-3-4-8-15(14)16/h3-4,7-8,11-12,17H,1-2,5-6,9-10H2 |
| InChI Key | QFCDYYALGFAANB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H19NO2 |
| Molecular Weight | 245.32 g/mol |
| Exact Mass | 245.141578849 g/mol |
| Topological Polar Surface Area (TPSA) | 42.20 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.8206 | 82.06% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4563 | 45.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8545 | 85.45% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6841 | 68.41% |
| P-glycoprotein inhibitior | - | 0.8623 | 86.23% |
| P-glycoprotein substrate | - | 0.8435 | 84.35% |
| CYP3A4 substrate | - | 0.5068 | 50.68% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7820 | 78.20% |
| CYP3A4 inhibition | - | 0.9345 | 93.45% |
| CYP2C9 inhibition | - | 0.8362 | 83.62% |
| CYP2C19 inhibition | - | 0.8960 | 89.60% |
| CYP2D6 inhibition | - | 0.9179 | 91.79% |
| CYP1A2 inhibition | - | 0.5570 | 55.70% |
| CYP2C8 inhibition | - | 0.7852 | 78.52% |
| CYP inhibitory promiscuity | - | 0.8544 | 85.44% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6299 | 62.99% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | + | 0.6028 | 60.28% |
| Skin irritation | - | 0.7318 | 73.18% |
| Skin corrosion | - | 0.8863 | 88.63% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7696 | 76.96% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5702 | 57.02% |
| skin sensitisation | - | 0.8946 | 89.46% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6717 | 67.17% |
| Acute Oral Toxicity (c) | III | 0.6460 | 64.60% |
| Estrogen receptor binding | + | 0.6675 | 66.75% |
| Androgen receptor binding | + | 0.5576 | 55.76% |
| Thyroid receptor binding | + | 0.6725 | 67.25% |
| Glucocorticoid receptor binding | + | 0.6081 | 60.81% |
| Aromatase binding | + | 0.8279 | 82.79% |
| PPAR gamma | + | 0.8560 | 85.60% |
| Honey bee toxicity | - | 0.9623 | 96.23% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6441 | 64.41% |
| Fish aquatic toxicity | - | 0.7437 | 74.37% |
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 | 97.96% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.74% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.23% | 85.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.01% | 91.49% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.24% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.98% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.16% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.90% | 86.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.14% | 87.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.58% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.78% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.52% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.18% | 96.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.16% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 113991739 |
| LOTUS | LTS0051304 |
| wikiData | Q105219479 |