6-Ethenyl-1,2,6-trimethyl-9-methylidenebicyclo[3.3.1]nonane
| Internal ID | 47f3d7fd-40ad-43ff-8743-8835894cf176 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | 6-ethenyl-1,2,6-trimethyl-9-methylidenebicyclo[3.3.1]nonane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24/c1-6-14(4)9-10-15(5)11(2)7-8-13(14)12(15)3/h6,11,13H,1,3,7-10H2,2,4-5H3 |
| InChI Key | UYQNCGFXZZVAAK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35 g/mol |
| Exact Mass | 204.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6-Ethenyl-1,2,6-trimethyl-9-methylidenebicyclo[3.3.1]nonane](https://plantaedb.com/storage/docs/compounds/2023/11/6-ethenyl-126-trimethyl-9-methylidenebicyclo331nonane.jpg "2D Structure of 6-Ethenyl-1,2,6-trimethyl-9-methylidenebicyclo[3.3.1]nonane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.6106 | 61.06% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.7597 | 75.97% |
| OATP2B1 inhibitior | - | 0.8483 | 84.83% |
| OATP1B1 inhibitior | + | 0.9342 | 93.42% |
| OATP1B3 inhibitior | + | 0.8085 | 80.85% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9396 | 93.96% |
| P-glycoprotein inhibitior | - | 0.9436 | 94.36% |
| P-glycoprotein substrate | - | 0.9116 | 91.16% |
| CYP3A4 substrate | - | 0.5082 | 50.82% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.7706 | 77.06% |
| CYP3A4 inhibition | - | 0.7327 | 73.27% |
| CYP2C9 inhibition | - | 0.7626 | 76.26% |
| CYP2C19 inhibition | - | 0.6178 | 61.78% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.7867 | 78.67% |
| CYP2C8 inhibition | - | 0.8788 | 87.88% |
| CYP inhibitory promiscuity | - | 0.5629 | 56.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.4642 | 46.42% |
| Eye corrosion | - | 0.9467 | 94.67% |
| Eye irritation | + | 0.7562 | 75.62% |
| Skin irritation | - | 0.6240 | 62.40% |
| Skin corrosion | - | 0.9634 | 96.34% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4359 | 43.59% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5115 | 51.15% |
| skin sensitisation | + | 0.8143 | 81.43% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6084 | 60.84% |
| Acute Oral Toxicity (c) | III | 0.7893 | 78.93% |
| Estrogen receptor binding | - | 0.8676 | 86.76% |
| Androgen receptor binding | - | 0.6320 | 63.20% |
| Thyroid receptor binding | - | 0.6991 | 69.91% |
| Glucocorticoid receptor binding | - | 0.6971 | 69.71% |
| Aromatase binding | - | 0.6251 | 62.51% |
| PPAR gamma | - | 0.8597 | 85.97% |
| Honey bee toxicity | - | 0.8621 | 86.21% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.14% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.03% | 91.11% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.54% | 99.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.49% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.31% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.81% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.32% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.29% | 97.05% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.96% | 97.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 22297476 |
| LOTUS | LTS0153498 |
| wikiData | Q105281851 |