7-Prop-1-enylcycloocta-1,4-diene
| Internal ID | 805fa86d-1e90-40b1-a3ad-2dd0d8969ceb |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins > Cycloalkenes |
| IUPAC Name | 7-prop-1-enylcycloocta-1,4-diene |
| SMILES (Canonical) | CC=CC1CC=CCC=CC1 |
| SMILES (Isomeric) | CC=CC1CC=CCC=CC1 |
| InChI | InChI=1S/C11H16/c1-2-8-11-9-6-4-3-5-7-10-11/h2,4-8,11H,3,9-10H2,1H3 |
| InChI Key | QCOUZYUELREXQU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H16 |
| Molecular Weight | 148.24 g/mol |
| Exact Mass | 148.125200510 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.8406 | 84.06% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.6939 | 69.39% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.9444 | 94.44% |
| OATP1B3 inhibitior | + | 0.9642 | 96.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8261 | 82.61% |
| P-glycoprotein inhibitior | - | 0.9867 | 98.67% |
| P-glycoprotein substrate | - | 0.9564 | 95.64% |
| CYP3A4 substrate | - | 0.6703 | 67.03% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.7561 | 75.61% |
| CYP3A4 inhibition | - | 0.9535 | 95.35% |
| CYP2C9 inhibition | - | 0.9231 | 92.31% |
| CYP2C19 inhibition | - | 0.9422 | 94.22% |
| CYP2D6 inhibition | - | 0.9622 | 96.22% |
| CYP1A2 inhibition | - | 0.6925 | 69.25% |
| CYP2C8 inhibition | - | 0.9617 | 96.17% |
| CYP inhibitory promiscuity | - | 0.7552 | 75.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5483 | 54.83% |
| Carcinogenicity (trinary) | Warning | 0.4586 | 45.86% |
| Eye corrosion | + | 0.9790 | 97.90% |
| Eye irritation | + | 0.9094 | 90.94% |
| Skin irritation | + | 0.8705 | 87.05% |
| Skin corrosion | - | 0.5220 | 52.20% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5785 | 57.85% |
| Micronuclear | - | 0.8066 | 80.66% |
| Hepatotoxicity | + | 0.6668 | 66.68% |
| skin sensitisation | + | 0.9053 | 90.53% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5808 | 58.08% |
| Acute Oral Toxicity (c) | III | 0.7143 | 71.43% |
| Estrogen receptor binding | - | 0.8259 | 82.59% |
| Androgen receptor binding | - | 0.8932 | 89.32% |
| Thyroid receptor binding | - | 0.8465 | 84.65% |
| Glucocorticoid receptor binding | - | 0.7586 | 75.86% |
| Aromatase binding | - | 0.7899 | 78.99% |
| PPAR gamma | - | 0.6698 | 66.98% |
| Honey bee toxicity | - | 0.8403 | 84.03% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9181 | 91.81% |
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 | 83.80% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.59% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72737907 |
| LOTUS | LTS0007706 |
| wikiData | Q105218401 |