6-Ethenylcyclohepta-1,4-diene
| Internal ID | 7ba1246f-027a-4762-9668-250a84631a15 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins > Cycloalkenes |
| IUPAC Name | 6-ethenylcyclohepta-1,4-diene |
| SMILES (Canonical) | C=CC1CC=CCC=C1 |
| SMILES (Isomeric) | C=CC1CC=CCC=C1 |
| InChI | InChI=1S/C9H12/c1-2-9-7-5-3-4-6-8-9/h2-3,5-6,8-9H,1,4,7H2 |
| InChI Key | WGZPMONOKKDYNV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H12 |
| Molecular Weight | 120.19 g/mol |
| Exact Mass | 120.093900383 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | + | 0.8890 | 88.90% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Lysosomes | 0.4929 | 49.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9558 | 95.58% |
| OATP1B3 inhibitior | + | 0.9562 | 95.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8841 | 88.41% |
| P-glycoprotein inhibitior | - | 0.9814 | 98.14% |
| P-glycoprotein substrate | - | 0.9770 | 97.70% |
| CYP3A4 substrate | - | 0.6647 | 66.47% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.7167 | 71.67% |
| CYP3A4 inhibition | - | 0.9642 | 96.42% |
| CYP2C9 inhibition | - | 0.8989 | 89.89% |
| CYP2C19 inhibition | - | 0.9049 | 90.49% |
| CYP2D6 inhibition | - | 0.9550 | 95.50% |
| CYP1A2 inhibition | - | 0.8069 | 80.69% |
| CYP2C8 inhibition | - | 0.9439 | 94.39% |
| CYP inhibitory promiscuity | - | 0.8055 | 80.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6383 | 63.83% |
| Carcinogenicity (trinary) | Non-required | 0.4750 | 47.50% |
| Eye corrosion | + | 0.9871 | 98.71% |
| Eye irritation | + | 0.9895 | 98.95% |
| Skin irritation | + | 0.8648 | 86.48% |
| Skin corrosion | - | 0.6005 | 60.05% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6597 | 65.97% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6440 | 64.40% |
| skin sensitisation | + | 0.8082 | 80.82% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5344 | 53.44% |
| Acute Oral Toxicity (c) | II | 0.5644 | 56.44% |
| Estrogen receptor binding | - | 0.9369 | 93.69% |
| Androgen receptor binding | - | 0.8936 | 89.36% |
| Thyroid receptor binding | - | 0.8989 | 89.89% |
| Glucocorticoid receptor binding | - | 0.8114 | 81.14% |
| Aromatase binding | - | 0.8891 | 88.91% |
| PPAR gamma | - | 0.8590 | 85.90% |
| Honey bee toxicity | - | 0.5905 | 59.05% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9784 | 97.84% |
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 | 88.11% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.16% | 91.11% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 81.85% | 81.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11029820 |
| LOTUS | LTS0014661 |
| wikiData | Q105305156 |