2-[2-(2,2-Dimethyl-6-methylidenecyclohexyl)ethyl]but-2-enedial
| Internal ID | 23906579-070f-4005-8980-cb74e414afe5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]but-2-enedial |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-12-5-4-9-15(2,3)14(12)7-6-13(11-17)8-10-16/h8,10-11,14H,1,4-7,9H2,2-3H3 |
| InChI Key | TYSODAIFERNCLV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[2-(2,2-Dimethyl-6-methylidenecyclohexyl)ethyl]but-2-enedial](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-22-dimethyl-6-methylidenecyclohexylethylbut-2-enedial.jpg "2D Structure of 2-[2-(2,2-Dimethyl-6-methylidenecyclohexyl)ethyl]but-2-enedial")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.7897 | 78.97% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5991 | 59.91% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8136 | 81.36% |
| OATP1B3 inhibitior | - | 0.2481 | 24.81% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7375 | 73.75% |
| P-glycoprotein inhibitior | - | 0.9403 | 94.03% |
| P-glycoprotein substrate | - | 0.8811 | 88.11% |
| CYP3A4 substrate | + | 0.5202 | 52.02% |
| CYP2C9 substrate | - | 0.6236 | 62.36% |
| CYP2D6 substrate | - | 0.8778 | 87.78% |
| CYP3A4 inhibition | - | 0.8975 | 89.75% |
| CYP2C9 inhibition | - | 0.8493 | 84.93% |
| CYP2C19 inhibition | - | 0.8451 | 84.51% |
| CYP2D6 inhibition | - | 0.9343 | 93.43% |
| CYP1A2 inhibition | - | 0.7926 | 79.26% |
| CYP2C8 inhibition | - | 0.7524 | 75.24% |
| CYP inhibitory promiscuity | - | 0.7723 | 77.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5890 | 58.90% |
| Eye corrosion | - | 0.8373 | 83.73% |
| Eye irritation | - | 0.7578 | 75.78% |
| Skin irritation | + | 0.5652 | 56.52% |
| Skin corrosion | - | 0.9773 | 97.73% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3772 | 37.72% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6107 | 61.07% |
| skin sensitisation | + | 0.8984 | 89.84% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5392 | 53.92% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6441 | 64.41% |
| Acute Oral Toxicity (c) | III | 0.8071 | 80.71% |
| Estrogen receptor binding | - | 0.5960 | 59.60% |
| Androgen receptor binding | - | 0.5868 | 58.68% |
| Thyroid receptor binding | + | 0.5642 | 56.42% |
| Glucocorticoid receptor binding | + | 0.6609 | 66.09% |
| Aromatase binding | - | 0.4922 | 49.22% |
| PPAR gamma | + | 0.6872 | 68.72% |
| Honey bee toxicity | - | 0.9002 | 90.02% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 94.90% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.92% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.96% | 95.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.35% | 97.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.83% | 96.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.00% | 95.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.82% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.05% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.88% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 74052063 |
| LOTUS | LTS0155481 |
| wikiData | Q105267707 |