1-(4-Ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)ethanone
| Internal ID | 6b6bed05-fea7-45ae-9f48-e7c00e50debd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O/c1-6-14(5)8-7-12(11(4)15)9-13(14)10(2)3/h6,12-13H,1-2,7-9H2,3-5H3 |
| InChI Key | MQPOZMPCFISHSA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H22O |
| Molecular Weight | 206.32 g/mol |
| Exact Mass | 206.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.6542 | 65.42% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4230 | 42.30% |
| OATP2B1 inhibitior | - | 0.8455 | 84.55% |
| OATP1B1 inhibitior | + | 0.9436 | 94.36% |
| OATP1B3 inhibitior | - | 0.2427 | 24.27% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9326 | 93.26% |
| P-glycoprotein inhibitior | - | 0.9635 | 96.35% |
| P-glycoprotein substrate | - | 0.8813 | 88.13% |
| CYP3A4 substrate | + | 0.5790 | 57.90% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8038 | 80.38% |
| CYP3A4 inhibition | - | 0.8736 | 87.36% |
| CYP2C9 inhibition | - | 0.8493 | 84.93% |
| CYP2C19 inhibition | - | 0.8027 | 80.27% |
| CYP2D6 inhibition | - | 0.9547 | 95.47% |
| CYP1A2 inhibition | - | 0.7116 | 71.16% |
| CYP2C8 inhibition | - | 0.8810 | 88.10% |
| CYP inhibitory promiscuity | - | 0.7583 | 75.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.5222 | 52.22% |
| Eye corrosion | - | 0.8570 | 85.70% |
| Eye irritation | + | 0.8696 | 86.96% |
| Skin irritation | + | 0.7706 | 77.06% |
| Skin corrosion | - | 0.9911 | 99.11% |
| Ames mutagenesis | - | 0.7460 | 74.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5264 | 52.64% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | + | 0.8793 | 87.93% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.6169 | 61.69% |
| Acute Oral Toxicity (c) | III | 0.7619 | 76.19% |
| Estrogen receptor binding | - | 0.8467 | 84.67% |
| Androgen receptor binding | - | 0.5454 | 54.54% |
| Thyroid receptor binding | - | 0.7639 | 76.39% |
| Glucocorticoid receptor binding | - | 0.7379 | 73.79% |
| Aromatase binding | - | 0.8420 | 84.20% |
| PPAR gamma | - | 0.7686 | 76.86% |
| Honey bee toxicity | - | 0.6784 | 67.84% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.29% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.15% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.52% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.90% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.65% | 100.00% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 83.65% | 82.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.04% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.28% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.17% | 91.24% |
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 | 14890929 |
| LOTUS | LTS0107618 |
| wikiData | Q105170166 |