1,4,4,8-Tetramethyltricyclo[6.2.1.02,6]undecan-11-ol
| Internal ID | b916404f-cab6-4f83-9764-2adb31b239c5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | 1,4,4,8-tetramethyltricyclo[6.2.1.02,6]undecan-11-ol |
| SMILES (Canonical) | CC1(CC2CC3(CCC(C2C1)(C3O)C)C)C |
| SMILES (Isomeric) | CC1(CC2CC3(CCC(C2C1)(C3O)C)C)C |
| InChI | InChI=1S/C15H26O/c1-13(2)7-10-8-14(3)5-6-15(4,12(14)16)11(10)9-13/h10-12,16H,5-9H2,1-4H3 |
| InChI Key | DLYIWDZWJJHEJS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1,4,4,8-Tetramethyltricyclo[6.2.1.02,6]undecan-11-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1448-tetramethyltricyclo621026undecan-11-ol.jpg "2D Structure of 1,4,4,8-Tetramethyltricyclo[6.2.1.02,6]undecan-11-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.7832 | 78.32% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5633 | 56.33% |
| OATP2B1 inhibitior | - | 0.8476 | 84.76% |
| OATP1B1 inhibitior | + | 0.9579 | 95.79% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8714 | 87.14% |
| P-glycoprotein inhibitior | - | 0.9502 | 95.02% |
| P-glycoprotein substrate | - | 0.9061 | 90.61% |
| CYP3A4 substrate | + | 0.5222 | 52.22% |
| CYP2C9 substrate | - | 0.5859 | 58.59% |
| CYP2D6 substrate | - | 0.6943 | 69.43% |
| CYP3A4 inhibition | - | 0.8893 | 88.93% |
| CYP2C9 inhibition | - | 0.6703 | 67.03% |
| CYP2C19 inhibition | - | 0.8399 | 83.99% |
| CYP2D6 inhibition | - | 0.9560 | 95.60% |
| CYP1A2 inhibition | - | 0.5268 | 52.68% |
| CYP2C8 inhibition | - | 0.9061 | 90.61% |
| CYP inhibitory promiscuity | - | 0.9098 | 90.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6521 | 65.21% |
| Eye corrosion | - | 0.9088 | 90.88% |
| Eye irritation | + | 0.7172 | 71.72% |
| Skin irritation | + | 0.6842 | 68.42% |
| Skin corrosion | - | 0.8744 | 87.44% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5895 | 58.95% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6199 | 61.99% |
| skin sensitisation | + | 0.6535 | 65.35% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5891 | 58.91% |
| Acute Oral Toxicity (c) | III | 0.7685 | 76.85% |
| Estrogen receptor binding | - | 0.6398 | 63.98% |
| Androgen receptor binding | - | 0.5932 | 59.32% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.6199 | 61.99% |
| Aromatase binding | - | 0.6135 | 61.35% |
| PPAR gamma | - | 0.8254 | 82.54% |
| Honey bee toxicity | - | 0.8718 | 87.18% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9767 | 97.67% |
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 | 97.10% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.82% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.12% | 90.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.17% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.47% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.91% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.30% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.65% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.87% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.53% | 95.38% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.19% | 94.78% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.92% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.79% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14060108 |
| LOTUS | LTS0057281 |
| wikiData | Q104984863 |