(2,6-Dimethyl-8-methylidene-2-tricyclo[5.2.2.01,6]undecanyl)methanol
| Internal ID | 3d2c74f0-95b2-436c-9cfa-89a4c6057f0b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (2,6-dimethyl-8-methylidene-2-tricyclo[5.2.2.01,6]undecanyl)methanol |
| SMILES (Canonical) | CC1(CCCC2(C13CCC2C(=C)C3)C)CO |
| SMILES (Isomeric) | CC1(CCCC2(C13CCC2C(=C)C3)C)CO |
| InChI | InChI=1S/C15H24O/c1-11-9-15-8-5-12(11)14(15,3)7-4-6-13(15,2)10-16/h12,16H,1,4-10H2,2-3H3 |
| InChI Key | NHYQMLCUEBFCEJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2,6-Dimethyl-8-methylidene-2-tricyclo[5.2.2.01,6]undecanyl)methanol](https://plantaedb.com/storage/docs/compounds/2023/11/26-dimethyl-8-methylidene-2-tricyclo522016undecanylmethanol.jpg "2D Structure of (2,6-Dimethyl-8-methylidene-2-tricyclo[5.2.2.01,6]undecanyl)methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.8058 | 80.58% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.7837 | 78.37% |
| OATP2B1 inhibitior | - | 0.8458 | 84.58% |
| OATP1B1 inhibitior | + | 0.8612 | 86.12% |
| OATP1B3 inhibitior | + | 0.8890 | 88.90% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8491 | 84.91% |
| P-glycoprotein inhibitior | - | 0.9460 | 94.60% |
| P-glycoprotein substrate | - | 0.9172 | 91.72% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6015 | 60.15% |
| CYP2D6 substrate | - | 0.7352 | 73.52% |
| CYP3A4 inhibition | - | 0.6646 | 66.46% |
| CYP2C9 inhibition | - | 0.5402 | 54.02% |
| CYP2C19 inhibition | - | 0.6005 | 60.05% |
| CYP2D6 inhibition | - | 0.8753 | 87.53% |
| CYP1A2 inhibition | - | 0.7747 | 77.47% |
| CYP2C8 inhibition | - | 0.8144 | 81.44% |
| CYP inhibitory promiscuity | - | 0.5907 | 59.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6219 | 62.19% |
| Eye corrosion | - | 0.9542 | 95.42% |
| Eye irritation | + | 0.8368 | 83.68% |
| Skin irritation | - | 0.8136 | 81.36% |
| Skin corrosion | - | 0.9719 | 97.19% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6088 | 60.88% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5916 | 59.16% |
| skin sensitisation | + | 0.6443 | 64.43% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5565 | 55.65% |
| Acute Oral Toxicity (c) | III | 0.6866 | 68.66% |
| Estrogen receptor binding | - | 0.8179 | 81.79% |
| Androgen receptor binding | + | 0.6963 | 69.63% |
| Thyroid receptor binding | - | 0.8268 | 82.68% |
| Glucocorticoid receptor binding | - | 0.7286 | 72.86% |
| Aromatase binding | - | 0.6799 | 67.99% |
| PPAR gamma | - | 0.8327 | 83.27% |
| Honey bee toxicity | - | 0.9652 | 96.52% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| 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 | 95.43% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.31% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.08% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.53% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.03% | 95.50% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.67% | 99.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.65% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.37% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.75% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.17% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73209656 |
| LOTUS | LTS0124199 |
| wikiData | Q105179670 |