(1S,8R)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undeca-3,5-diene
| Internal ID | b740d54c-b2c5-4306-beee-db86c55dffbe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | (1S,8R)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undeca-3,5-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h5-6,8,11H,7,9-10H2,1-4H3/t11-,15-/m1/s1 |
| InChI Key | UIPKEVNEOFKIRG-IAQYHMDHSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H22 |
| Molecular Weight | 202.33 g/mol |
| Exact Mass | 202.172150702 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,8R)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undeca-3,5-diene](https://plantaedb.com/storage/docs/compounds/2023/11/1s8r-2277-tetramethyltricyclo621016undeca-35-diene.jpg "2D Structure of (1S,8R)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undeca-3,5-diene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.8670 | 86.70% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.7158 | 71.58% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9317 | 93.17% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9202 | 92.02% |
| P-glycoprotein inhibitior | - | 0.9721 | 97.21% |
| P-glycoprotein substrate | - | 0.8812 | 88.12% |
| CYP3A4 substrate | + | 0.5274 | 52.74% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.7897 | 78.97% |
| CYP3A4 inhibition | - | 0.8426 | 84.26% |
| CYP2C9 inhibition | - | 0.7220 | 72.20% |
| CYP2C19 inhibition | - | 0.5806 | 58.06% |
| CYP2D6 inhibition | - | 0.8987 | 89.87% |
| CYP1A2 inhibition | - | 0.7790 | 77.90% |
| CYP2C8 inhibition | - | 0.8408 | 84.08% |
| CYP inhibitory promiscuity | + | 0.5779 | 57.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.4336 | 43.36% |
| Eye corrosion | - | 0.9381 | 93.81% |
| Eye irritation | + | 0.7470 | 74.70% |
| Skin irritation | - | 0.5979 | 59.79% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4835 | 48.35% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5522 | 55.22% |
| skin sensitisation | + | 0.8376 | 83.76% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5395 | 53.95% |
| Acute Oral Toxicity (c) | III | 0.7023 | 70.23% |
| Estrogen receptor binding | - | 0.7896 | 78.96% |
| Androgen receptor binding | - | 0.6247 | 62.47% |
| Thyroid receptor binding | - | 0.5664 | 56.64% |
| Glucocorticoid receptor binding | - | 0.8374 | 83.74% |
| Aromatase binding | - | 0.6603 | 66.03% |
| PPAR gamma | - | 0.6918 | 69.18% |
| Honey bee toxicity | - | 0.8884 | 88.84% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 93.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.41% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.15% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.80% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.58% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.11% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.45% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.72% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.14% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163106170 |
| LOTUS | LTS0264048 |
| wikiData | Q105273526 |