6,10,10-Trimethyl-2-methylidenetetracyclo[7.1.1.01,5.06,8]undecan-3-ol
| Internal ID | 88a1f2ae-9766-45ba-a004-10160b270291 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 6,10,10-trimethyl-2-methylidenetetracyclo[7.1.1.01,5.06,8]undecan-3-ol |
| SMILES (Canonical) | CC1(C2CC13C(CC(C3=C)O)C4(C2C4)C)C |
| SMILES (Isomeric) | CC1(C2CC13C(CC(C3=C)O)C4(C2C4)C)C |
| InChI | InChI=1S/C15H22O/c1-8-11(16)5-12-14(4)6-10(14)9-7-15(8,12)13(9,2)3/h9-12,16H,1,5-7H2,2-4H3 |
| InChI Key | OEBQIJYZRYBJPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6,10,10-Trimethyl-2-methylidenetetracyclo[7.1.1.01,5.06,8]undecan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/61010-trimethyl-2-methylidenetetracyclo711015068undecan-3-ol.jpg "2D Structure of 6,10,10-Trimethyl-2-methylidenetetracyclo[7.1.1.01,5.06,8]undecan-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.6085 | 60.85% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6462 | 64.62% |
| OATP2B1 inhibitior | - | 0.8495 | 84.95% |
| OATP1B1 inhibitior | + | 0.9433 | 94.33% |
| OATP1B3 inhibitior | + | 0.8473 | 84.73% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9162 | 91.62% |
| P-glycoprotein inhibitior | - | 0.9334 | 93.34% |
| P-glycoprotein substrate | - | 0.8372 | 83.72% |
| CYP3A4 substrate | + | 0.5415 | 54.15% |
| CYP2C9 substrate | - | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.7019 | 70.19% |
| CYP3A4 inhibition | - | 0.6983 | 69.83% |
| CYP2C9 inhibition | - | 0.7113 | 71.13% |
| CYP2C19 inhibition | - | 0.5965 | 59.65% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | - | 0.7152 | 71.52% |
| CYP2C8 inhibition | - | 0.9075 | 90.75% |
| CYP inhibitory promiscuity | - | 0.7075 | 70.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8308 | 83.08% |
| Carcinogenicity (trinary) | Non-required | 0.5478 | 54.78% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | + | 0.6453 | 64.53% |
| Skin irritation | + | 0.5403 | 54.03% |
| Skin corrosion | - | 0.9267 | 92.67% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5895 | 58.95% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5960 | 59.60% |
| skin sensitisation | + | 0.4854 | 48.54% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5649 | 56.49% |
| Acute Oral Toxicity (c) | III | 0.6944 | 69.44% |
| Estrogen receptor binding | - | 0.7278 | 72.78% |
| Androgen receptor binding | + | 0.6091 | 60.91% |
| Thyroid receptor binding | - | 0.7493 | 74.93% |
| Glucocorticoid receptor binding | - | 0.5464 | 54.64% |
| Aromatase binding | - | 0.6147 | 61.47% |
| PPAR gamma | - | 0.8439 | 84.39% |
| Honey bee toxicity | - | 0.8210 | 82.10% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 92.35% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.81% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.97% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.45% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.01% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.62% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.49% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.31% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162905551 |
| LOTUS | LTS0184019 |
| wikiData | Q105190175 |