4-(2-Hydroxyethylidene)-6,6-dimethylcyclohex-2-en-1-ol
| Internal ID | 1f23e8c1-6ee4-4f4b-876e-fbb1c6c35b3a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 4-(2-hydroxyethylidene)-6,6-dimethylcyclohex-2-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O2/c1-10(2)7-8(5-6-11)3-4-9(10)12/h3-5,9,11-12H,6-7H2,1-2H3 |
| InChI Key | OZMPRKSGMPJXGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16O2 |
| Molecular Weight | 168.23 g/mol |
| Exact Mass | 168.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | + | 0.9577 | 95.77% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7554 | 75.54% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8755 | 87.55% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9287 | 92.87% |
| P-glycoprotein inhibitior | - | 0.9798 | 97.98% |
| P-glycoprotein substrate | - | 0.8761 | 87.61% |
| CYP3A4 substrate | - | 0.5428 | 54.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7827 | 78.27% |
| CYP3A4 inhibition | - | 0.6558 | 65.58% |
| CYP2C9 inhibition | - | 0.7526 | 75.26% |
| CYP2C19 inhibition | - | 0.5779 | 57.79% |
| CYP2D6 inhibition | - | 0.8764 | 87.64% |
| CYP1A2 inhibition | - | 0.6659 | 66.59% |
| CYP2C8 inhibition | - | 0.9433 | 94.33% |
| CYP inhibitory promiscuity | - | 0.5163 | 51.63% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7941 | 79.41% |
| Carcinogenicity (trinary) | Non-required | 0.6017 | 60.17% |
| Eye corrosion | - | 0.8925 | 89.25% |
| Eye irritation | + | 0.8225 | 82.25% |
| Skin irritation | - | 0.7763 | 77.63% |
| Skin corrosion | - | 0.8729 | 87.29% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5742 | 57.42% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.6345 | 63.45% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6361 | 63.61% |
| Acute Oral Toxicity (c) | III | 0.7365 | 73.65% |
| Estrogen receptor binding | - | 0.9222 | 92.22% |
| Androgen receptor binding | - | 0.9107 | 91.07% |
| Thyroid receptor binding | - | 0.7903 | 79.03% |
| Glucocorticoid receptor binding | - | 0.7295 | 72.95% |
| Aromatase binding | - | 0.9323 | 93.23% |
| PPAR gamma | - | 0.8546 | 85.46% |
| Honey bee toxicity | - | 0.9512 | 95.12% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9309 | 93.09% |
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 | 97.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.90% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.65% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.08% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71440233 |
| LOTUS | LTS0222103 |
| wikiData | Q105203927 |