2-(3,8,8-Trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl)ethanol
| Internal ID | 4925896d-8fe2-4a4f-8e1a-3b35df93ff97 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 2-(3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl)ethanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O/c1-12-5-6-13-14(2,3)7-4-8-15(13,11-12)9-10-16/h11,13,16H,4-10H2,1-3H3 |
| InChI Key | QLBFVYZTMLPKQE-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 | 4.20 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.9444 | 94.44% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.7712 | 77.12% |
| OATP2B1 inhibitior | - | 0.8466 | 84.66% |
| OATP1B1 inhibitior | + | 0.8917 | 89.17% |
| OATP1B3 inhibitior | + | 0.9102 | 91.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7666 | 76.66% |
| P-glycoprotein inhibitior | - | 0.9670 | 96.70% |
| P-glycoprotein substrate | - | 0.8995 | 89.95% |
| CYP3A4 substrate | + | 0.5317 | 53.17% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | - | 0.7388 | 73.88% |
| CYP3A4 inhibition | - | 0.7676 | 76.76% |
| CYP2C9 inhibition | - | 0.7404 | 74.04% |
| CYP2C19 inhibition | - | 0.7363 | 73.63% |
| CYP2D6 inhibition | - | 0.8982 | 89.82% |
| CYP1A2 inhibition | - | 0.8562 | 85.62% |
| CYP2C8 inhibition | - | 0.6449 | 64.49% |
| CYP inhibitory promiscuity | - | 0.6911 | 69.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6654 | 66.54% |
| Eye corrosion | - | 0.9612 | 96.12% |
| Eye irritation | + | 0.7905 | 79.05% |
| Skin irritation | - | 0.5606 | 56.06% |
| Skin corrosion | - | 0.9595 | 95.95% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6507 | 65.07% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5423 | 54.23% |
| skin sensitisation | + | 0.7420 | 74.20% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7516 | 75.16% |
| Acute Oral Toxicity (c) | III | 0.8391 | 83.91% |
| Estrogen receptor binding | - | 0.7826 | 78.26% |
| Androgen receptor binding | - | 0.5678 | 56.78% |
| Thyroid receptor binding | - | 0.6254 | 62.54% |
| Glucocorticoid receptor binding | - | 0.7361 | 73.61% |
| Aromatase binding | - | 0.7743 | 77.43% |
| PPAR gamma | - | 0.8322 | 83.22% |
| Honey bee toxicity | - | 0.9719 | 97.19% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9684 | 96.84% |
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 | 94.29% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.13% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.70% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.26% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.13% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.56% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.86% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.79% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.39% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73192402 |
| LOTUS | LTS0236058 |
| wikiData | Q105223459 |