2-(2,5,5-Trimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)ethanol
| Internal ID | 8aee4f1f-087b-4c2f-ab43-1e93f232eb4b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols |
| IUPAC Name | 2-(2,5,5-trimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-yl)ethanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O/c1-14(2)7-4-5-12-11-15(3,9-10-16)8-6-13(12)14/h16H,4-11H2,1-3H3 |
| InChI Key | BCRZEHCIGDIXBQ-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 | 3.60 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.9450 | 94.50% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.7308 | 73.08% |
| OATP2B1 inhibitior | - | 0.8463 | 84.63% |
| OATP1B1 inhibitior | + | 0.8243 | 82.43% |
| OATP1B3 inhibitior | + | 0.9169 | 91.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6621 | 66.21% |
| P-glycoprotein inhibitior | - | 0.9247 | 92.47% |
| P-glycoprotein substrate | - | 0.9489 | 94.89% |
| CYP3A4 substrate | - | 0.5599 | 55.99% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.7301 | 73.01% |
| CYP3A4 inhibition | - | 0.8333 | 83.33% |
| CYP2C9 inhibition | - | 0.6995 | 69.95% |
| CYP2C19 inhibition | - | 0.7032 | 70.32% |
| CYP2D6 inhibition | - | 0.8947 | 89.47% |
| CYP1A2 inhibition | - | 0.8508 | 85.08% |
| CYP2C8 inhibition | - | 0.8460 | 84.60% |
| CYP inhibitory promiscuity | - | 0.6989 | 69.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6548 | 65.48% |
| Eye corrosion | - | 0.9642 | 96.42% |
| Eye irritation | + | 0.9736 | 97.36% |
| Skin irritation | - | 0.5956 | 59.56% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.6237 | 62.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6090 | 60.90% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5660 | 56.60% |
| skin sensitisation | + | 0.6807 | 68.07% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5212 | 52.12% |
| Acute Oral Toxicity (c) | III | 0.7817 | 78.17% |
| Estrogen receptor binding | - | 0.8807 | 88.07% |
| Androgen receptor binding | - | 0.5445 | 54.45% |
| Thyroid receptor binding | - | 0.6106 | 61.06% |
| Glucocorticoid receptor binding | - | 0.7402 | 74.02% |
| Aromatase binding | - | 0.8150 | 81.50% |
| PPAR gamma | - | 0.9102 | 91.02% |
| Honey bee toxicity | - | 0.9202 | 92.02% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9718 | 97.18% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.63% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.59% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.58% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.96% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.40% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11064028 |
| LOTUS | LTS0012475 |
| wikiData | Q104923616 |