(1S,2S,4R,7R)-7-(hydroxymethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-ol
| Internal ID | 32e64f54-9d2e-4e14-b1da-7144272bd20c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (1S,2S,4R,7R)-7-(hydroxymethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18O2/c1-9-4-3-7(5-8(9)12)10(9,2)6-11/h7-8,11-12H,3-6H2,1-2H3/t7-,8+,9-,10-/m1/s1 |
| InChI Key | NMQKRFRZSBQYQF-UTINFBMNSA-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 | 1.50 |
| Atomic LogP (AlogP) | 1.17 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4R,7R)-7-(hydroxymethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1s2s4r7r-7-hydroxymethyl-17-dimethylbicyclo221heptan-2-ol.jpg "2D Structure of (1S,2S,4R,7R)-7-(hydroxymethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.7247 | 72.47% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5105 | 51.05% |
| OATP2B1 inhibitior | - | 0.8445 | 84.45% |
| OATP1B1 inhibitior | + | 0.9432 | 94.32% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7042 | 70.42% |
| BSEP inhibitior | - | 0.8985 | 89.85% |
| P-glycoprotein inhibitior | - | 0.9792 | 97.92% |
| P-glycoprotein substrate | - | 0.8888 | 88.88% |
| CYP3A4 substrate | + | 0.5298 | 52.98% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.7516 | 75.16% |
| CYP3A4 inhibition | - | 0.8754 | 87.54% |
| CYP2C9 inhibition | - | 0.8471 | 84.71% |
| CYP2C19 inhibition | - | 0.9272 | 92.72% |
| CYP2D6 inhibition | - | 0.9481 | 94.81% |
| CYP1A2 inhibition | - | 0.5799 | 57.99% |
| CYP2C8 inhibition | - | 0.9146 | 91.46% |
| CYP inhibitory promiscuity | - | 0.9373 | 93.73% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6842 | 68.42% |
| Eye corrosion | - | 0.9677 | 96.77% |
| Eye irritation | + | 0.8863 | 88.63% |
| Skin irritation | - | 0.6725 | 67.25% |
| Skin corrosion | - | 0.9680 | 96.80% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6951 | 69.51% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5501 | 55.01% |
| skin sensitisation | - | 0.5830 | 58.30% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5778 | 57.78% |
| Acute Oral Toxicity (c) | III | 0.8664 | 86.64% |
| Estrogen receptor binding | - | 0.7448 | 74.48% |
| Androgen receptor binding | - | 0.6239 | 62.39% |
| Thyroid receptor binding | - | 0.8114 | 81.14% |
| Glucocorticoid receptor binding | - | 0.8482 | 84.82% |
| Aromatase binding | - | 0.7623 | 76.23% |
| PPAR gamma | - | 0.8211 | 82.11% |
| Honey bee toxicity | - | 0.8759 | 87.59% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7373 | 73.73% |
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 | 95.75% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.35% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.84% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.29% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.14% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.89% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.82% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.71% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.69% | 98.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.23% | 95.50% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.67% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.83% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.62% | 96.61% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.49% | 89.05% |
| PubChem | 163086581 |
| LOTUS | LTS0158465 |
| wikiData | Q105181920 |