(1R)-1-methyl-4-propan-2-ylcyclohex-3-en-1-ol
| Internal ID | 2dbd48de-313e-4a11-8fc1-e474df76ef69 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | (1R)-1-methyl-4-propan-2-ylcyclohex-3-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,8,11H,5-7H2,1-3H3/t10-/m0/s1 |
| InChI Key | XJWZDXFFNOMMTD-JTQLQIEISA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C10H18O |
| Molecular Weight | 154.25 g/mol |
| Exact Mass | 154.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.8553 | 85.53% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4942 | 49.42% |
| OATP2B1 inhibitior | - | 0.8474 | 84.74% |
| OATP1B1 inhibitior | + | 0.9361 | 93.61% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8967 | 89.67% |
| P-glycoprotein inhibitior | - | 0.9737 | 97.37% |
| P-glycoprotein substrate | - | 0.9421 | 94.21% |
| CYP3A4 substrate | - | 0.6166 | 61.66% |
| CYP2C9 substrate | - | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.7630 | 76.30% |
| CYP3A4 inhibition | - | 0.8774 | 87.74% |
| CYP2C9 inhibition | - | 0.8299 | 82.99% |
| CYP2C19 inhibition | - | 0.8797 | 87.97% |
| CYP2D6 inhibition | - | 0.9440 | 94.40% |
| CYP1A2 inhibition | - | 0.8832 | 88.32% |
| CYP2C8 inhibition | - | 0.9820 | 98.20% |
| CYP inhibitory promiscuity | - | 0.9227 | 92.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8428 | 84.28% |
| Carcinogenicity (trinary) | Non-required | 0.5970 | 59.70% |
| Eye corrosion | - | 0.8877 | 88.77% |
| Eye irritation | + | 0.9909 | 99.09% |
| Skin irritation | + | 0.8348 | 83.48% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7136 | 71.36% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5899 | 58.99% |
| skin sensitisation | + | 0.8777 | 87.77% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6071 | 60.71% |
| Acute Oral Toxicity (c) | III | 0.8213 | 82.13% |
| Estrogen receptor binding | - | 0.9451 | 94.51% |
| Androgen receptor binding | - | 0.8341 | 83.41% |
| Thyroid receptor binding | - | 0.8366 | 83.66% |
| Glucocorticoid receptor binding | - | 0.7659 | 76.59% |
| Aromatase binding | - | 0.8738 | 87.38% |
| PPAR gamma | - | 0.8885 | 88.85% |
| Honey bee toxicity | - | 0.9669 | 96.69% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9322 | 93.22% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.51% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.48% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.19% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.63% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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