4-(2,5,6,6-Tetramethylcyclohex-1-en-1-yl)butan-2-one
| Internal ID | 98557c14-a17d-4a2e-98d5-67eba2a56fb9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H24O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h11H,6-9H2,1-5H3 |
| InChI Key | JMPYPKOUSMTIGH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H24O |
| Molecular Weight | 208.34 g/mol |
| Exact Mass | 208.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| SCHEMBL8612259 |
| 4-(2,5,6,6-Tetramethylcyclohex-1-en-1-yl)butan-2-one |
| DTXSID30560889 |
| JMPYPKOUSMTIGH-UHFFFAOYSA-N |
| 4-(2,5,6,6-tetramethyl-cyclohex-1-enyl)-butan-2-one |
| 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-2-butanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.9270 | 92.70% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5317 | 53.17% |
| OATP2B1 inhibitior | - | 0.8496 | 84.96% |
| OATP1B1 inhibitior | + | 0.9127 | 91.27% |
| OATP1B3 inhibitior | + | 0.8170 | 81.70% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6810 | 68.10% |
| P-glycoprotein inhibitior | - | 0.9270 | 92.70% |
| P-glycoprotein substrate | - | 0.8403 | 84.03% |
| CYP3A4 substrate | - | 0.5091 | 50.91% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8038 | 80.38% |
| CYP3A4 inhibition | - | 0.8900 | 89.00% |
| CYP2C9 inhibition | - | 0.8896 | 88.96% |
| CYP2C19 inhibition | - | 0.8859 | 88.59% |
| CYP2D6 inhibition | - | 0.9582 | 95.82% |
| CYP1A2 inhibition | - | 0.7031 | 70.31% |
| CYP2C8 inhibition | - | 0.9363 | 93.63% |
| CYP inhibitory promiscuity | - | 0.6727 | 67.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5440 | 54.40% |
| Eye corrosion | - | 0.8998 | 89.98% |
| Eye irritation | + | 0.8153 | 81.53% |
| Skin irritation | + | 0.7261 | 72.61% |
| Skin corrosion | - | 0.9913 | 99.13% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4364 | 43.64% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6677 | 66.77% |
| skin sensitisation | + | 0.9461 | 94.61% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7240 | 72.40% |
| Acute Oral Toxicity (c) | III | 0.6904 | 69.04% |
| Estrogen receptor binding | - | 0.8337 | 83.37% |
| Androgen receptor binding | - | 0.7442 | 74.42% |
| Thyroid receptor binding | - | 0.7064 | 70.64% |
| Glucocorticoid receptor binding | - | 0.7870 | 78.70% |
| Aromatase binding | - | 0.7320 | 73.20% |
| PPAR gamma | - | 0.7732 | 77.32% |
| Honey bee toxicity | - | 0.9454 | 94.54% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9820 | 98.20% |
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 | 95.65% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.33% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.37% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.83% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.97% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.77% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.68% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.83% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14489321 |
| LOTUS | LTS0069752 |
| wikiData | Q82444517 |