1,2-Bis(ethenyl)-1-methyl-4-prop-1-en-2-ylcyclohexane
| Internal ID | ad079e72-6630-48fb-9fcd-b663a6267615 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | 1,2-bis(ethenyl)-1-methyl-4-prop-1-en-2-ylcyclohexane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22/c1-6-13-10-12(11(3)4)8-9-14(13,5)7-2/h6-7,12-13H,1-3,8-10H2,4-5H3 |
| InChI Key | NMQLKXNABMBXMS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H22 |
| Molecular Weight | 190.32 g/mol |
| Exact Mass | 190.172150702 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.5063 | 50.63% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.7195 | 71.95% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.9511 | 95.11% |
| OATP1B3 inhibitior | + | 0.7936 | 79.36% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9258 | 92.58% |
| P-glycoprotein inhibitior | - | 0.9680 | 96.80% |
| P-glycoprotein substrate | - | 0.8357 | 83.57% |
| CYP3A4 substrate | + | 0.5284 | 52.84% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.7640 | 76.40% |
| CYP3A4 inhibition | - | 0.8960 | 89.60% |
| CYP2C9 inhibition | - | 0.9066 | 90.66% |
| CYP2C19 inhibition | - | 0.8686 | 86.86% |
| CYP2D6 inhibition | - | 0.9449 | 94.49% |
| CYP1A2 inhibition | - | 0.8216 | 82.16% |
| CYP2C8 inhibition | - | 0.8723 | 87.23% |
| CYP inhibitory promiscuity | - | 0.7667 | 76.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Warning | 0.5086 | 50.86% |
| Eye corrosion | - | 0.6564 | 65.64% |
| Eye irritation | + | 0.8497 | 84.97% |
| Skin irritation | + | 0.5601 | 56.01% |
| Skin corrosion | - | 0.9913 | 99.13% |
| Ames mutagenesis | - | 0.8137 | 81.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4420 | 44.20% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7104 | 71.04% |
| skin sensitisation | + | 0.9109 | 91.09% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7946 | 79.46% |
| Nephrotoxicity | + | 0.5971 | 59.71% |
| Acute Oral Toxicity (c) | III | 0.8632 | 86.32% |
| Estrogen receptor binding | - | 0.8648 | 86.48% |
| Androgen receptor binding | - | 0.7534 | 75.34% |
| Thyroid receptor binding | - | 0.8000 | 80.00% |
| Glucocorticoid receptor binding | - | 0.7142 | 71.42% |
| Aromatase binding | - | 0.7639 | 76.39% |
| PPAR gamma | - | 0.7032 | 70.32% |
| Honey bee toxicity | - | 0.7494 | 74.94% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.65% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.00% | 96.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.03% | 97.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.78% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.74% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.03% | 82.69% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 83.46% | 91.67% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.32% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.42% | 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 | 20668802 |
| LOTUS | LTS0115927 |
| wikiData | Q105181924 |