5beta,8Abeta-dimethyl-3,4,4abeta,5,6,7,8,8a-octahydronaphthalene-1,2,5alpha-trimethanol
| Internal ID | 71c075aa-f7de-4b54-8d5b-3d3f283be87d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols |
| IUPAC Name | [(4aR,5S,8aR)-1,5-bis(hydroxymethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-14(10-18)6-3-7-15(2)12(9-17)11(8-16)4-5-13(14)15/h13,16-18H,3-10H2,1-2H3/t13-,14+,15-/m0/s1 |
| InChI Key | LXCQUISXGHAMOS-ZNMIVQPWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | + | 0.8194 | 81.94% |
| Blood Brain Barrier | + | 0.6740 | 67.40% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5019 | 50.19% |
| OATP2B1 inhibitior | - | 0.8479 | 84.79% |
| OATP1B1 inhibitior | + | 0.7954 | 79.54% |
| OATP1B3 inhibitior | + | 0.8957 | 89.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5857 | 58.57% |
| BSEP inhibitior | - | 0.6764 | 67.64% |
| P-glycoprotein inhibitior | - | 0.9429 | 94.29% |
| P-glycoprotein substrate | - | 0.8950 | 89.50% |
| CYP3A4 substrate | + | 0.5229 | 52.29% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | - | 0.7388 | 73.88% |
| CYP3A4 inhibition | - | 0.6163 | 61.63% |
| CYP2C9 inhibition | - | 0.7447 | 74.47% |
| CYP2C19 inhibition | - | 0.7544 | 75.44% |
| CYP2D6 inhibition | - | 0.8742 | 87.42% |
| CYP1A2 inhibition | - | 0.8163 | 81.63% |
| CYP2C8 inhibition | - | 0.7154 | 71.54% |
| CYP inhibitory promiscuity | - | 0.6002 | 60.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6190 | 61.90% |
| Eye corrosion | - | 0.9720 | 97.20% |
| Eye irritation | + | 0.7214 | 72.14% |
| Skin irritation | - | 0.8573 | 85.73% |
| Skin corrosion | - | 0.9778 | 97.78% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5513 | 55.13% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6746 | 67.46% |
| skin sensitisation | - | 0.5422 | 54.22% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7691 | 76.91% |
| Acute Oral Toxicity (c) | III | 0.5080 | 50.80% |
| Estrogen receptor binding | - | 0.7159 | 71.59% |
| Androgen receptor binding | - | 0.5656 | 56.56% |
| Thyroid receptor binding | - | 0.5769 | 57.69% |
| Glucocorticoid receptor binding | - | 0.5909 | 59.09% |
| Aromatase binding | - | 0.7537 | 75.37% |
| PPAR gamma | - | 0.7778 | 77.78% |
| Honey bee toxicity | - | 0.9272 | 92.72% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 | 96.11% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.33% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.21% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.61% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.56% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.94% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.71% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.63% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.94% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.92% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.76% | 92.62% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.91% | 97.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.52% | 95.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.24% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.00% | 98.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139586542 |
| LOTUS | LTS0255924 |
| wikiData | Q77508588 |