1-Ethenyl-5,5-dimethylcyclohex-2-ene-1,4-diol
| Internal ID | f0e1a815-379b-4da6-9ec1-51dab8e72206 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 1-ethenyl-5,5-dimethylcyclohex-2-ene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O2/c1-4-10(12)6-5-8(11)9(2,3)7-10/h4-6,8,11-12H,1,7H2,2-3H3 |
| InChI Key | QADDRLOXVSSUEX-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 | 1.30 |
| 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 | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.8257 | 82.57% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7062 | 70.62% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9410 | 94.10% |
| OATP1B3 inhibitior | + | 0.9663 | 96.63% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8828 | 88.28% |
| P-glycoprotein inhibitior | - | 0.9764 | 97.64% |
| P-glycoprotein substrate | - | 0.9289 | 92.89% |
| CYP3A4 substrate | - | 0.5405 | 54.05% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.7696 | 76.96% |
| CYP3A4 inhibition | - | 0.8294 | 82.94% |
| CYP2C9 inhibition | - | 0.9075 | 90.75% |
| CYP2C19 inhibition | - | 0.7486 | 74.86% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | - | 0.8609 | 86.09% |
| CYP2C8 inhibition | - | 0.8769 | 87.69% |
| CYP inhibitory promiscuity | - | 0.9136 | 91.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7741 | 77.41% |
| Carcinogenicity (trinary) | Non-required | 0.6397 | 63.97% |
| Eye corrosion | - | 0.7553 | 75.53% |
| Eye irritation | + | 0.8134 | 81.34% |
| Skin irritation | - | 0.5132 | 51.32% |
| Skin corrosion | + | 0.5784 | 57.84% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7292 | 72.92% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.9270 | 92.70% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.8268 | 82.68% |
| Estrogen receptor binding | - | 0.8354 | 83.54% |
| Androgen receptor binding | - | 0.7006 | 70.06% |
| Thyroid receptor binding | - | 0.6882 | 68.82% |
| Glucocorticoid receptor binding | - | 0.6352 | 63.52% |
| Aromatase binding | - | 0.8776 | 87.76% |
| PPAR gamma | - | 0.7886 | 78.86% |
| Honey bee toxicity | - | 0.7683 | 76.83% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8306 | 83.06% |
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 | 94.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.88% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.61% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.24% | 91.49% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.91% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.12% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 80.67% | 96.85% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.52% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 73799041 |
| LOTUS | LTS0231212 |
| wikiData | Q105217340 |