trans-1,10-Dimethyl-trans-9-decalinol
| Internal ID | 0bb922aa-223d-4d4f-af9b-9f291ec5b457 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | 8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H22O/c1-9-5-3-6-10-7-4-8-11(13)12(9,10)2/h9-11,13H,3-8H2,1-2H3 |
| InChI Key | CCVSBVCHUQDBJP-UHFFFAOYSA-N |
| Popularity | 3 references 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 | 3.70 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CCVSBVCHUQDBJP-UHFFFAOYSA-N |
| 8,8a-dimethyl-decahydro-naphthalen-1-ol |
| 8,8a-Dimethyldecahydro-1-naphthalenol # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.8677 | 86.77% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5197 | 51.97% |
| OATP2B1 inhibitior | - | 0.8460 | 84.60% |
| OATP1B1 inhibitior | + | 0.9459 | 94.59% |
| OATP1B3 inhibitior | + | 0.9685 | 96.85% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8596 | 85.96% |
| P-glycoprotein inhibitior | - | 0.9665 | 96.65% |
| P-glycoprotein substrate | - | 0.9389 | 93.89% |
| CYP3A4 substrate | - | 0.5548 | 55.48% |
| CYP2C9 substrate | - | 0.5774 | 57.74% |
| CYP2D6 substrate | - | 0.6695 | 66.95% |
| CYP3A4 inhibition | - | 0.8497 | 84.97% |
| CYP2C9 inhibition | - | 0.8038 | 80.38% |
| CYP2C19 inhibition | - | 0.8379 | 83.79% |
| CYP2D6 inhibition | - | 0.9640 | 96.40% |
| CYP1A2 inhibition | - | 0.5507 | 55.07% |
| CYP2C8 inhibition | - | 0.9539 | 95.39% |
| CYP inhibitory promiscuity | - | 0.9491 | 94.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5859 | 58.59% |
| Eye corrosion | - | 0.9560 | 95.60% |
| Eye irritation | + | 0.8621 | 86.21% |
| Skin irritation | + | 0.6869 | 68.69% |
| Skin corrosion | - | 0.7837 | 78.37% |
| Ames mutagenesis | - | 0.8364 | 83.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6810 | 68.10% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5532 | 55.32% |
| skin sensitisation | + | 0.5963 | 59.63% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8308 | 83.08% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6063 | 60.63% |
| Acute Oral Toxicity (c) | III | 0.8654 | 86.54% |
| Estrogen receptor binding | - | 0.6484 | 64.84% |
| Androgen receptor binding | - | 0.8348 | 83.48% |
| Thyroid receptor binding | - | 0.7428 | 74.28% |
| Glucocorticoid receptor binding | - | 0.7774 | 77.74% |
| Aromatase binding | - | 0.7643 | 76.43% |
| PPAR gamma | - | 0.8104 | 81.04% |
| Honey bee toxicity | - | 0.9423 | 94.23% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9359 | 93.59% |
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 |
|---|---|---|---|---|
| CHEMBL206 | P03372 | Estrogen receptor alpha | 93.23% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.65% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.49% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.02% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.20% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.32% | 95.38% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.41% | 98.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.00% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.56% | 97.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.39% | 98.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.38% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.38% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.25% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 574354 |
| LOTUS | LTS0062923 |
| wikiData | Q104953861 |