4-(2,2,6-Trimethylcyclohexylidene)but-3-en-2-one
| Internal ID | 21b2442b-a086-491a-a354-c37b0d9e495b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-(2,2,6-trimethylcyclohexylidene)but-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7,10H,5-6,9H2,1-4H3 |
| InChI Key | JFNVNVBVTVTZIZ-UHFFFAOYSA-N |
| Popularity | 2 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 | 2.80 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.9309 | 93.09% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4058 | 40.58% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.8915 | 89.15% |
| OATP1B3 inhibitior | - | 0.2982 | 29.82% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7379 | 73.79% |
| P-glycoprotein inhibitior | - | 0.9709 | 97.09% |
| P-glycoprotein substrate | - | 0.9366 | 93.66% |
| CYP3A4 substrate | + | 0.5108 | 51.08% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8120 | 81.20% |
| CYP3A4 inhibition | - | 0.9491 | 94.91% |
| CYP2C9 inhibition | - | 0.8616 | 86.16% |
| CYP2C19 inhibition | - | 0.8316 | 83.16% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.7697 | 76.97% |
| CYP2C8 inhibition | - | 0.9033 | 90.33% |
| CYP inhibitory promiscuity | - | 0.6895 | 68.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.5366 | 53.66% |
| Eye corrosion | - | 0.9110 | 91.10% |
| Eye irritation | + | 0.6947 | 69.47% |
| Skin irritation | + | 0.8689 | 86.89% |
| Skin corrosion | - | 0.9804 | 98.04% |
| Ames mutagenesis | - | 0.8166 | 81.66% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6119 | 61.19% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5553 | 55.53% |
| skin sensitisation | + | 0.9333 | 93.33% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.5567 | 55.67% |
| Acute Oral Toxicity (c) | III | 0.7883 | 78.83% |
| Estrogen receptor binding | - | 0.8716 | 87.16% |
| Androgen receptor binding | - | 0.5566 | 55.66% |
| Thyroid receptor binding | - | 0.6423 | 64.23% |
| Glucocorticoid receptor binding | - | 0.8161 | 81.61% |
| Aromatase binding | - | 0.8982 | 89.82% |
| PPAR gamma | - | 0.8885 | 88.85% |
| Honey bee toxicity | - | 0.9045 | 90.45% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9778 | 97.78% |
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 | 96.30% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.22% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.06% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.32% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.07% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.41% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.43% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.01% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.87% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.79% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.61% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.23% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 158901832 |
| LOTUS | LTS0060070 |
| wikiData | Q105126782 |