4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
| Internal ID | c91c4cbb-05f2-4a2a-883d-96565efbef26 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | 4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H22O/c1-9-4-3-6-12(2)7-5-10(13)8-11(9)12/h9-11,13H,3-8H2,1-2H3 |
| InChI Key | MIVRQKTZEMHECK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H22O |
| Molecular Weight | 182.30 g/mol |
| Exact Mass | 182.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| SCHEMBL11671836 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8071 | 80.71% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5614 | 56.14% |
| OATP2B1 inhibitior | - | 0.8425 | 84.25% |
| OATP1B1 inhibitior | + | 0.9088 | 90.88% |
| OATP1B3 inhibitior | + | 0.9658 | 96.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9331 | 93.31% |
| P-glycoprotein inhibitior | - | 0.9612 | 96.12% |
| P-glycoprotein substrate | - | 0.9045 | 90.45% |
| CYP3A4 substrate | + | 0.5750 | 57.50% |
| CYP2C9 substrate | - | 0.5774 | 57.74% |
| CYP2D6 substrate | - | 0.6695 | 66.95% |
| CYP3A4 inhibition | - | 0.8734 | 87.34% |
| CYP2C9 inhibition | - | 0.8325 | 83.25% |
| CYP2C19 inhibition | - | 0.9018 | 90.18% |
| CYP2D6 inhibition | - | 0.9549 | 95.49% |
| CYP1A2 inhibition | - | 0.6502 | 65.02% |
| CYP2C8 inhibition | - | 0.8715 | 87.15% |
| CYP inhibitory promiscuity | - | 0.9711 | 97.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6156 | 61.56% |
| Eye corrosion | - | 0.9178 | 91.78% |
| Eye irritation | + | 0.7076 | 70.76% |
| Skin irritation | + | 0.5684 | 56.84% |
| Skin corrosion | - | 0.8101 | 81.01% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6413 | 64.13% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6334 | 63.34% |
| skin sensitisation | + | 0.6837 | 68.37% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6308 | 63.08% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7324 | 73.24% |
| Acute Oral Toxicity (c) | III | 0.8773 | 87.73% |
| Estrogen receptor binding | - | 0.8233 | 82.33% |
| Androgen receptor binding | - | 0.6039 | 60.39% |
| Thyroid receptor binding | - | 0.7649 | 76.49% |
| Glucocorticoid receptor binding | - | 0.7679 | 76.79% |
| Aromatase binding | - | 0.7618 | 76.18% |
| PPAR gamma | - | 0.9027 | 90.27% |
| Honey bee toxicity | - | 0.7952 | 79.52% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8662 | 86.62% |
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 | 93.50% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.79% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.52% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.72% | 92.94% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.40% | 95.58% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.48% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.77% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.40% | 82.69% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.37% | 95.88% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.22% | 91.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.03% | 91.03% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.76% | 97.63% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.64% | 95.38% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.53% | 97.64% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.49% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21453521 |
| LOTUS | LTS0004979 |
| wikiData | Q104171737 |