(4R)-4-ethenyl-1,4-dimethylcyclohexene
| Internal ID | 300d83fa-ea95-4cbd-bbaa-8c955412fe5f |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | (4R)-4-ethenyl-1,4-dimethylcyclohexene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16/c1-4-10(3)7-5-9(2)6-8-10/h4-5H,1,6-8H2,2-3H3/t10-/m0/s1 |
| InChI Key | CPUVYIYQJVQFRD-JTQLQIEISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16 |
| Molecular Weight | 136.23 g/mol |
| Exact Mass | 136.125200510 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.9281 | 92.81% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.6526 | 65.26% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9393 | 93.93% |
| OATP1B3 inhibitior | + | 0.9038 | 90.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8912 | 89.12% |
| P-glycoprotein inhibitior | - | 0.9810 | 98.10% |
| P-glycoprotein substrate | - | 0.9722 | 97.22% |
| CYP3A4 substrate | - | 0.5836 | 58.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7625 | 76.25% |
| CYP3A4 inhibition | - | 0.8253 | 82.53% |
| CYP2C9 inhibition | - | 0.8924 | 89.24% |
| CYP2C19 inhibition | - | 0.8575 | 85.75% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | - | 0.8409 | 84.09% |
| CYP2C8 inhibition | - | 0.8653 | 86.53% |
| CYP inhibitory promiscuity | - | 0.7818 | 78.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Warning | 0.5364 | 53.64% |
| Eye corrosion | + | 0.6368 | 63.68% |
| Eye irritation | + | 0.9906 | 99.06% |
| Skin irritation | + | 0.5843 | 58.43% |
| Skin corrosion | - | 0.9919 | 99.19% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6772 | 67.72% |
| skin sensitisation | + | 0.9223 | 92.23% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6821 | 68.21% |
| Nephrotoxicity | + | 0.5468 | 54.68% |
| Acute Oral Toxicity (c) | III | 0.8811 | 88.11% |
| Estrogen receptor binding | - | 0.9621 | 96.21% |
| Androgen receptor binding | - | 0.7699 | 76.99% |
| Thyroid receptor binding | - | 0.9370 | 93.70% |
| Glucocorticoid receptor binding | - | 0.8699 | 86.99% |
| Aromatase binding | - | 0.8785 | 87.85% |
| PPAR gamma | - | 0.8827 | 88.27% |
| Honey bee toxicity | - | 0.7928 | 79.28% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.16% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.14% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.87% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.65% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.20% | 90.17% |
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compound!
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