4-Ethenylbenzene-1,3-diol
| Internal ID | 70f6ea1b-7dc7-4ea0-8431-74a3f6757cb7 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | 4-ethenylbenzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H8O2/c1-2-6-3-4-7(9)5-8(6)10/h2-5,9-10H,1H2 |
| InChI Key | CGVSVWWXNAFRRH-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H8O2 |
| Molecular Weight | 136.15 g/mol |
| Exact Mass | 136.052429494 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 106209-27-2 |
| 4-ethenyl-1,3-benzenediol |
| 4-Vinylbenzene-1,3-diol |
| 4-vinylresorcinol |
| 4-vinyl resorcinol |
| SCHEMBL686136 |
| DTXSID101020238 |
| EN300-1850232 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.9255 | 92.55% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6377 | 63.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8957 | 89.57% |
| OATP1B3 inhibitior | + | 0.9746 | 97.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.9565 | 95.65% |
| P-glycoprotein inhibitior | - | 0.9842 | 98.42% |
| P-glycoprotein substrate | - | 0.9792 | 97.92% |
| CYP3A4 substrate | - | 0.7351 | 73.51% |
| CYP2C9 substrate | + | 0.5205 | 52.05% |
| CYP2D6 substrate | - | 0.6820 | 68.20% |
| CYP3A4 inhibition | - | 0.5414 | 54.14% |
| CYP2C9 inhibition | - | 0.5439 | 54.39% |
| CYP2C19 inhibition | + | 0.5896 | 58.96% |
| CYP2D6 inhibition | - | 0.9301 | 93.01% |
| CYP1A2 inhibition | + | 0.5995 | 59.95% |
| CYP2C8 inhibition | - | 0.6380 | 63.80% |
| CYP inhibitory promiscuity | + | 0.6956 | 69.56% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6950 | 69.50% |
| Carcinogenicity (trinary) | Non-required | 0.7239 | 72.39% |
| Eye corrosion | + | 0.8984 | 89.84% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.8690 | 86.90% |
| Skin corrosion | + | 0.8053 | 80.53% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8044 | 80.44% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6678 | 66.78% |
| skin sensitisation | + | 0.9877 | 98.77% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7044 | 70.44% |
| Acute Oral Toxicity (c) | II | 0.7203 | 72.03% |
| Estrogen receptor binding | - | 0.5377 | 53.77% |
| Androgen receptor binding | - | 0.5461 | 54.61% |
| Thyroid receptor binding | - | 0.6667 | 66.67% |
| Glucocorticoid receptor binding | - | 0.8928 | 89.28% |
| Aromatase binding | - | 0.7625 | 76.25% |
| PPAR gamma | + | 0.5974 | 59.74% |
| Honey bee toxicity | - | 0.8910 | 89.10% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9440 | 94.40% |
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 | 97.75% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 91.92% | 90.71% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.16% | 98.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.71% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.27% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.20% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.42% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.55% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.55% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.51% | 93.40% |
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 | 10374511 |
| LOTUS | LTS0096802 |
| wikiData | Q103817734 |