(1R)-(3-ethenylphenyl)-1,2-ethanediol
| Internal ID | 6c82c7e8-846c-4b5c-a76c-f3281e2b88ef |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | (1R)-1-(3-ethenylphenyl)ethane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O2/c1-2-8-4-3-5-9(6-8)10(12)7-11/h2-6,10-12H,1,7H2/t10-/m0/s1 |
| InChI Key | BYCHQHDJBCVLGT-JTQLQIEISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H12O2 |
| Molecular Weight | 164.20 g/mol |
| Exact Mass | 164.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | + | 0.8453 | 84.53% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5722 | 57.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9379 | 93.79% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9486 | 94.86% |
| P-glycoprotein inhibitior | - | 0.9777 | 97.77% |
| P-glycoprotein substrate | - | 0.9485 | 94.85% |
| CYP3A4 substrate | - | 0.7149 | 71.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7290 | 72.90% |
| CYP3A4 inhibition | - | 0.7788 | 77.88% |
| CYP2C9 inhibition | - | 0.8701 | 87.01% |
| CYP2C19 inhibition | - | 0.7108 | 71.08% |
| CYP2D6 inhibition | - | 0.9272 | 92.72% |
| CYP1A2 inhibition | - | 0.6451 | 64.51% |
| CYP2C8 inhibition | - | 0.9295 | 92.95% |
| CYP inhibitory promiscuity | - | 0.8297 | 82.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6917 | 69.17% |
| Carcinogenicity (trinary) | Non-required | 0.7519 | 75.19% |
| Eye corrosion | - | 0.6502 | 65.02% |
| Eye irritation | + | 0.9437 | 94.37% |
| Skin irritation | + | 0.6452 | 64.52% |
| Skin corrosion | - | 0.7936 | 79.36% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7509 | 75.09% |
| Micronuclear | - | 0.7809 | 78.09% |
| Hepatotoxicity | - | 0.6172 | 61.72% |
| skin sensitisation | + | 0.9018 | 90.18% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8911 | 89.11% |
| Acute Oral Toxicity (c) | III | 0.8010 | 80.10% |
| Estrogen receptor binding | - | 0.8879 | 88.79% |
| Androgen receptor binding | - | 0.9273 | 92.73% |
| Thyroid receptor binding | - | 0.7197 | 71.97% |
| Glucocorticoid receptor binding | - | 0.8426 | 84.26% |
| Aromatase binding | - | 0.8787 | 87.87% |
| PPAR gamma | - | 0.5603 | 56.03% |
| Honey bee toxicity | - | 0.7897 | 78.97% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.5794 | 57.94% |
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 | 93.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.19% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.16% | 96.09% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 89.09% | 93.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.01% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.17% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.20% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.88% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.86% | 97.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.63% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.23% | 94.45% |
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 | 71665842 |
| LOTUS | LTS0237682 |
| wikiData | Q77370046 |