[(1S,2R,5S,6R)-6-(hydroxymethyl)-6-methyl-2-bicyclo[3.1.1]heptanyl]methanol
| Internal ID | bb532f4e-9774-4b51-8160-3cc79bf7a48e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | [(1S,2R,5S,6R)-6-(hydroxymethyl)-6-methyl-2-bicyclo[3.1.1]heptanyl]methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18O2/c1-10(6-12)8-3-2-7(5-11)9(10)4-8/h7-9,11-12H,2-6H2,1H3/t7-,8-,9-,10+/m0/s1 |
| InChI Key | GVQNYSGSGPTXSI-AATLWQCWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18O2 |
| Molecular Weight | 170.25 g/mol |
| Exact Mass | 170.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,5S,6R)-6-(hydroxymethyl)-6-methyl-2-bicyclo[3.1.1]heptanyl]methanol](https://plantaedb.com/storage/docs/compounds/2023/07/1s1beta5beta-6-methylbicyclo311heptane-2alpha6beta-dimethanol.jpg "2D Structure of [(1S,2R,5S,6R)-6-(hydroxymethyl)-6-methyl-2-bicyclo[3.1.1]heptanyl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | - | 0.5248 | 52.48% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6341 | 63.41% |
| OATP2B1 inhibitior | - | 0.8453 | 84.53% |
| OATP1B1 inhibitior | + | 0.9372 | 93.72% |
| OATP1B3 inhibitior | + | 0.8877 | 88.77% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9362 | 93.62% |
| P-glycoprotein inhibitior | - | 0.9829 | 98.29% |
| P-glycoprotein substrate | - | 0.8365 | 83.65% |
| CYP3A4 substrate | - | 0.5139 | 51.39% |
| CYP2C9 substrate | - | 0.8160 | 81.60% |
| CYP2D6 substrate | - | 0.7679 | 76.79% |
| CYP3A4 inhibition | - | 0.7968 | 79.68% |
| CYP2C9 inhibition | - | 0.6799 | 67.99% |
| CYP2C19 inhibition | - | 0.7288 | 72.88% |
| CYP2D6 inhibition | - | 0.9013 | 90.13% |
| CYP1A2 inhibition | - | 0.7329 | 73.29% |
| CYP2C8 inhibition | - | 0.9351 | 93.51% |
| CYP inhibitory promiscuity | - | 0.8942 | 89.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5403 | 54.03% |
| Eye corrosion | - | 0.7877 | 78.77% |
| Eye irritation | + | 0.6953 | 69.53% |
| Skin irritation | - | 0.8878 | 88.78% |
| Skin corrosion | - | 0.9805 | 98.05% |
| Ames mutagenesis | - | 0.8170 | 81.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7009 | 70.09% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5761 | 57.61% |
| skin sensitisation | - | 0.6128 | 61.28% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5503 | 55.03% |
| Acute Oral Toxicity (c) | III | 0.6688 | 66.88% |
| Estrogen receptor binding | - | 0.8066 | 80.66% |
| Androgen receptor binding | - | 0.5969 | 59.69% |
| Thyroid receptor binding | - | 0.8581 | 85.81% |
| Glucocorticoid receptor binding | - | 0.7560 | 75.60% |
| Aromatase binding | - | 0.8205 | 82.05% |
| PPAR gamma | - | 0.8945 | 89.45% |
| Honey bee toxicity | - | 0.9317 | 93.17% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9357 | 93.57% |
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 | 94.41% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.12% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.78% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.32% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.07% | 83.82% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.43% | 97.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.43% | 97.79% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 84.73% | 95.42% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.35% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.10% | 95.50% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.74% | 88.81% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.68% | 98.10% |
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