5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
| Internal ID | dca3a91a-7c88-4701-8e4a-98650bb554be |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | 5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H30O3/c1-14(2)11-5-7-15(3,10-18)12(9-17)16(11,4)8-6-13(14)19/h11-13,17-19H,5-10H2,1-4H3 |
| InChI Key | PUJQDHXZYPEITD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H30O3 |
| Molecular Weight | 270.41 g/mol |
| Exact Mass | 270.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.6471 | 64.71% |
| Blood Brain Barrier | + | 0.6885 | 68.85% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6624 | 66.24% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7041 | 70.41% |
| BSEP inhibitior | - | 0.6667 | 66.67% |
| P-glycoprotein inhibitior | - | 0.9264 | 92.64% |
| P-glycoprotein substrate | - | 0.9471 | 94.71% |
| CYP3A4 substrate | + | 0.5870 | 58.70% |
| CYP2C9 substrate | - | 0.6248 | 62.48% |
| CYP2D6 substrate | - | 0.6942 | 69.42% |
| CYP3A4 inhibition | - | 0.8056 | 80.56% |
| CYP2C9 inhibition | - | 0.8473 | 84.73% |
| CYP2C19 inhibition | - | 0.8832 | 88.32% |
| CYP2D6 inhibition | - | 0.9588 | 95.88% |
| CYP1A2 inhibition | - | 0.8292 | 82.92% |
| CYP2C8 inhibition | - | 0.9127 | 91.27% |
| CYP inhibitory promiscuity | - | 0.9186 | 91.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7221 | 72.21% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.5787 | 57.87% |
| Skin irritation | - | 0.7571 | 75.71% |
| Skin corrosion | - | 0.9747 | 97.47% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6846 | 68.46% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.7840 | 78.40% |
| skin sensitisation | - | 0.6927 | 69.27% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7322 | 73.22% |
| Acute Oral Toxicity (c) | III | 0.7437 | 74.37% |
| Estrogen receptor binding | + | 0.5462 | 54.62% |
| Androgen receptor binding | - | 0.5817 | 58.17% |
| Thyroid receptor binding | + | 0.5375 | 53.75% |
| Glucocorticoid receptor binding | + | 0.5900 | 59.00% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.7139 | 71.39% |
| Honey bee toxicity | - | 0.9031 | 90.31% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9009 | 90.09% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.02% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.27% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.97% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.32% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.95% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.90% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.82% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.77% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.09% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.98% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.76% | 96.43% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.62% | 98.10% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.41% | 96.95% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 81.11% | 95.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.20% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816441 |
| LOTUS | LTS0249183 |
| wikiData | Q104195439 |