3-(2,5,6,6-Tetramethylcyclohex-2-en-1-yl)prop-2-enal
| Internal ID | 471ef458-abef-456f-b1fd-9b893ba97bad |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated aldehydes > Enals |
| IUPAC Name | 3-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)prop-2-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O/c1-10-7-8-11(2)13(3,4)12(10)6-5-9-14/h5-7,9,11-12H,8H2,1-4H3 |
| InChI Key | WTXNKMUAUXRDQM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H20O |
| Molecular Weight | 192.30 g/mol |
| Exact Mass | 192.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.7292 | 72.92% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4533 | 45.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9190 | 91.90% |
| OATP1B3 inhibitior | + | 0.8569 | 85.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8861 | 88.61% |
| P-glycoprotein inhibitior | - | 0.9613 | 96.13% |
| P-glycoprotein substrate | - | 0.9154 | 91.54% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | - | 0.8589 | 85.89% |
| CYP2C9 inhibition | - | 0.8692 | 86.92% |
| CYP2C19 inhibition | - | 0.8063 | 80.63% |
| CYP2D6 inhibition | - | 0.9232 | 92.32% |
| CYP1A2 inhibition | - | 0.8343 | 83.43% |
| CYP2C8 inhibition | - | 0.9375 | 93.75% |
| CYP inhibitory promiscuity | - | 0.6278 | 62.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5617 | 56.17% |
| Carcinogenicity (trinary) | Non-required | 0.5777 | 57.77% |
| Eye corrosion | + | 0.4790 | 47.90% |
| Eye irritation | - | 0.7996 | 79.96% |
| Skin irritation | + | 0.8400 | 84.00% |
| Skin corrosion | - | 0.7547 | 75.47% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4358 | 43.58% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6276 | 62.76% |
| skin sensitisation | + | 0.9547 | 95.47% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5646 | 56.46% |
| Acute Oral Toxicity (c) | III | 0.8293 | 82.93% |
| Estrogen receptor binding | - | 0.7937 | 79.37% |
| Androgen receptor binding | - | 0.6779 | 67.79% |
| Thyroid receptor binding | - | 0.8222 | 82.22% |
| Glucocorticoid receptor binding | - | 0.8777 | 87.77% |
| Aromatase binding | - | 0.8639 | 86.39% |
| PPAR gamma | - | 0.8066 | 80.66% |
| Honey bee toxicity | - | 0.8347 | 83.47% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 93.29% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.21% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.15% | 86.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.95% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.63% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.80% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.95% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.89% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.61% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163008109 |
| LOTUS | LTS0076758 |
| wikiData | Q105312852 |