3-Methyl-5-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)pent-4-en-2-one
| Internal ID | adc0ee4c-4c40-48a9-90ef-4a8c9ae5a093 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-methyl-5-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)pent-4-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26O/c1-11(14(4)17)8-10-15-12(2)7-9-13(3)16(15,5)6/h7-8,10-11,13,15H,9H2,1-6H3 |
| InChI Key | IUOXRAKIPNECTH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O |
| Molecular Weight | 234.38 g/mol |
| Exact Mass | 234.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.5454 | 54.54% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5093 | 50.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9304 | 93.04% |
| OATP1B3 inhibitior | + | 0.8943 | 89.43% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5429 | 54.29% |
| P-glycoprotein inhibitior | - | 0.8889 | 88.89% |
| P-glycoprotein substrate | - | 0.8342 | 83.42% |
| CYP3A4 substrate | + | 0.5116 | 51.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8218 | 82.18% |
| CYP3A4 inhibition | - | 0.8407 | 84.07% |
| CYP2C9 inhibition | - | 0.8469 | 84.69% |
| CYP2C19 inhibition | - | 0.7140 | 71.40% |
| CYP2D6 inhibition | - | 0.9242 | 92.42% |
| CYP1A2 inhibition | - | 0.7487 | 74.87% |
| CYP2C8 inhibition | - | 0.9461 | 94.61% |
| CYP inhibitory promiscuity | - | 0.5239 | 52.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5717 | 57.17% |
| Carcinogenicity (trinary) | Non-required | 0.5569 | 55.69% |
| Eye corrosion | - | 0.6591 | 65.91% |
| Eye irritation | - | 0.8361 | 83.61% |
| Skin irritation | + | 0.8623 | 86.23% |
| Skin corrosion | - | 0.9141 | 91.41% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.9578 | 95.78% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6513 | 65.13% |
| Acute Oral Toxicity (c) | III | 0.7656 | 76.56% |
| Estrogen receptor binding | - | 0.7636 | 76.36% |
| Androgen receptor binding | - | 0.5818 | 58.18% |
| Thyroid receptor binding | - | 0.5587 | 55.87% |
| Glucocorticoid receptor binding | - | 0.7827 | 78.27% |
| Aromatase binding | - | 0.7898 | 78.98% |
| PPAR gamma | - | 0.6595 | 65.95% |
| Honey bee toxicity | - | 0.8097 | 80.97% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9717 | 97.17% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.61% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.78% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.24% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.95% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.73% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.71% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.64% | 97.25% |
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 | 129686072 |
| LOTUS | LTS0011867 |
| wikiData | Q105120741 |