[(1R,2R,5S,7R,8S)-2,6,6-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl]methanol
| Internal ID | 05995658-deb3-49e8-a3fa-c08f4e88c2a8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids |
| IUPAC Name | [(1R,2R,5S,7R,8S)-2,6,6-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl]methanol |
| SMILES (Canonical) | CC1CCC2C13CCC(C(C3)C2(C)C)CO |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2[C@@]13CC[C@@H]([C@@H](C3)C2(C)C)CO |
| InChI | InChI=1S/C15H26O/c1-10-4-5-13-14(2,3)12-8-15(10,13)7-6-11(12)9-16/h10-13,16H,4-9H2,1-3H3/t10-,11-,12-,13+,15-/m1/s1 |
| InChI Key | LGCJLUHHIWNSGQ-XLFUENPSSA-N |
| Popularity | 1 reference 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 | 4.30 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,5S,7R,8S)-2,6,6-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/1r2r5s7r8s-266-trimethyl-8-tricyclo531015undecanylmethanol.jpg "2D Structure of [(1R,2R,5S,7R,8S)-2,6,6-trimethyl-8-tricyclo[5.3.1.01,5]undecanyl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.7082 | 70.82% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.8262 | 82.62% |
| OATP2B1 inhibitior | - | 0.8483 | 84.83% |
| OATP1B1 inhibitior | + | 0.9265 | 92.65% |
| OATP1B3 inhibitior | + | 0.8871 | 88.71% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8733 | 87.33% |
| P-glycoprotein inhibitior | - | 0.9176 | 91.76% |
| P-glycoprotein substrate | - | 0.8647 | 86.47% |
| CYP3A4 substrate | + | 0.5302 | 53.02% |
| CYP2C9 substrate | - | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.7282 | 72.82% |
| CYP3A4 inhibition | - | 0.8902 | 89.02% |
| CYP2C9 inhibition | - | 0.5582 | 55.82% |
| CYP2C19 inhibition | - | 0.7727 | 77.27% |
| CYP2D6 inhibition | - | 0.9238 | 92.38% |
| CYP1A2 inhibition | - | 0.7420 | 74.20% |
| CYP2C8 inhibition | - | 0.8234 | 82.34% |
| CYP inhibitory promiscuity | - | 0.8666 | 86.66% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6808 | 68.08% |
| Eye corrosion | - | 0.8729 | 87.29% |
| Eye irritation | + | 0.6201 | 62.01% |
| Skin irritation | - | 0.7819 | 78.19% |
| Skin corrosion | - | 0.9736 | 97.36% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5824 | 58.24% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5199 | 51.99% |
| skin sensitisation | + | 0.7144 | 71.44% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4541 | 45.41% |
| Acute Oral Toxicity (c) | III | 0.7763 | 77.63% |
| Estrogen receptor binding | - | 0.5629 | 56.29% |
| Androgen receptor binding | - | 0.5818 | 58.18% |
| Thyroid receptor binding | - | 0.6767 | 67.67% |
| Glucocorticoid receptor binding | - | 0.6234 | 62.34% |
| Aromatase binding | - | 0.6695 | 66.95% |
| PPAR gamma | - | 0.7913 | 79.13% |
| Honey bee toxicity | - | 0.7883 | 78.83% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9610 | 96.10% |
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 | 96.06% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.75% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.69% | 96.61% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 91.79% | 97.64% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.02% | 97.79% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.53% | 97.93% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.10% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.91% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.70% | 95.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.69% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.68% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.72% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.12% | 86.92% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.76% | 93.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163036993 |
| LOTUS | LTS0178534 |
| wikiData | Q105151282 |