(1S,7S,10R)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-ene
| Internal ID | 3a800733-7e6c-4c1a-8686-91a09008016a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,7S,10R)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h11-12H,5-9H2,1-4H3/t11-,12+,15-/m1/s1 |
| InChI Key | RTBLDXVIGWSICW-TYNCELHUSA-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 | 4.30 |
| Atomic LogP (AlogP) | 4.56 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,7S,10R)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-ene](https://plantaedb.com/storage/docs/compounds/2023/07/-10-epicyperene.jpg "2D Structure of (1S,7S,10R)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.9195 | 91.95% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.7289 | 72.89% |
| OATP2B1 inhibitior | - | 0.8413 | 84.13% |
| OATP1B1 inhibitior | + | 0.8830 | 88.30% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9026 | 90.26% |
| P-glycoprotein inhibitior | - | 0.8783 | 87.83% |
| P-glycoprotein substrate | - | 0.8634 | 86.34% |
| CYP3A4 substrate | + | 0.5278 | 52.78% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.7518 | 75.18% |
| CYP3A4 inhibition | - | 0.9170 | 91.70% |
| CYP2C9 inhibition | - | 0.7249 | 72.49% |
| CYP2C19 inhibition | - | 0.7247 | 72.47% |
| CYP2D6 inhibition | - | 0.9259 | 92.59% |
| CYP1A2 inhibition | - | 0.7863 | 78.63% |
| CYP2C8 inhibition | - | 0.8410 | 84.10% |
| CYP inhibitory promiscuity | - | 0.7182 | 71.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.4675 | 46.75% |
| Eye corrosion | - | 0.9351 | 93.51% |
| Eye irritation | + | 0.9108 | 91.08% |
| Skin irritation | + | 0.5515 | 55.15% |
| Skin corrosion | - | 0.9710 | 97.10% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4135 | 41.35% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5520 | 55.20% |
| skin sensitisation | + | 0.8223 | 82.23% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6079 | 60.79% |
| Acute Oral Toxicity (c) | III | 0.7748 | 77.48% |
| Estrogen receptor binding | - | 0.8380 | 83.80% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.7862 | 78.62% |
| Glucocorticoid receptor binding | - | 0.9163 | 91.63% |
| Aromatase binding | - | 0.7149 | 71.49% |
| PPAR gamma | - | 0.7915 | 79.15% |
| Honey bee toxicity | - | 0.8738 | 87.38% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.30% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.97% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.98% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.82% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.35% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.04% | 86.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.26% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.21% | 92.94% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 81.63% | 93.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.62% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.43% | 94.75% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.34% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.26% | 95.89% |
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