(1S,2R,4S,7R)-1,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-2-ol
| Internal ID | 007856d9-8d3f-44c2-ac7b-b7979ac81bbb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2R,4S,7R)-1,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-2-ol |
| SMILES (Canonical) | CC(=CCCC1(C2CCC1(C(C2)O)C)C)C |
| SMILES (Isomeric) | CC(=CCC[C@@]1([C@H]2CC[C@@]1([C@@H](C2)O)C)C)C |
| InChI | InChI=1S/C15H26O/c1-11(2)6-5-8-14(3)12-7-9-15(14,4)13(16)10-12/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,14+,15+/m0/s1 |
| InChI Key | SGAYOTORECIFCJ-GBJTYRQASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4S,7R)-1,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/07/1s4s7-syn-17-dimethyl-7-4-methyl-3-pentenylbicyclo221heptan-2alpha-ol.jpg "2D Structure of (1S,2R,4S,7R)-1,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.8988 | 89.88% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5110 | 51.10% |
| OATP2B1 inhibitior | - | 0.8472 | 84.72% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.9244 | 92.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6651 | 66.51% |
| P-glycoprotein inhibitior | - | 0.9667 | 96.67% |
| P-glycoprotein substrate | - | 0.8764 | 87.64% |
| CYP3A4 substrate | + | 0.5781 | 57.81% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7415 | 74.15% |
| CYP3A4 inhibition | - | 0.8657 | 86.57% |
| CYP2C9 inhibition | - | 0.8660 | 86.60% |
| CYP2C19 inhibition | - | 0.8692 | 86.92% |
| CYP2D6 inhibition | - | 0.9536 | 95.36% |
| CYP1A2 inhibition | - | 0.8909 | 89.09% |
| CYP2C8 inhibition | - | 0.8622 | 86.22% |
| CYP inhibitory promiscuity | - | 0.7571 | 75.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6199 | 61.99% |
| Eye corrosion | - | 0.9765 | 97.65% |
| Eye irritation | + | 0.7637 | 76.37% |
| Skin irritation | + | 0.7395 | 73.95% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.9254 | 92.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6006 | 60.06% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5680 | 56.80% |
| skin sensitisation | + | 0.7566 | 75.66% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.8143 | 81.43% |
| Estrogen receptor binding | - | 0.5792 | 57.92% |
| Androgen receptor binding | - | 0.6334 | 63.34% |
| Thyroid receptor binding | - | 0.5885 | 58.85% |
| Glucocorticoid receptor binding | - | 0.6194 | 61.94% |
| Aromatase binding | - | 0.7937 | 79.37% |
| PPAR gamma | - | 0.5097 | 50.97% |
| Honey bee toxicity | - | 0.8121 | 81.21% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9731 | 97.31% |
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 | 93.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.39% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.89% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.81% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.23% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.96% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.44% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.32% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.55% | 94.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.03% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.77% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.47% | 97.50% |