2-(2-Phenylethenyl)-1,3-dioxan-5-ol
| Internal ID | bcf2b04e-bd94-4445-b20f-31e9d2d83349 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | 2-(2-phenylethenyl)-1,3-dioxan-5-ol |
| SMILES (Canonical) | C1C(COC(O1)C=CC2=CC=CC=C2)O |
| SMILES (Isomeric) | C1C(COC(O1)C=CC2=CC=CC=C2)O |
| InChI | InChI=1S/C12H14O3/c13-11-8-14-12(15-9-11)7-6-10-4-2-1-3-5-10/h1-7,11-13H,8-9H2 |
| InChI Key | AWGIRTJPUGDYCN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O3 |
| Molecular Weight | 206.24 g/mol |
| Exact Mass | 206.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9598 | 95.98% |
| Caco-2 | + | 0.9137 | 91.37% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7325 | 73.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9330 | 93.30% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9076 | 90.76% |
| P-glycoprotein inhibitior | - | 0.9663 | 96.63% |
| P-glycoprotein substrate | - | 0.9612 | 96.12% |
| CYP3A4 substrate | - | 0.6625 | 66.25% |
| CYP2C9 substrate | + | 0.5504 | 55.04% |
| CYP2D6 substrate | - | 0.7508 | 75.08% |
| CYP3A4 inhibition | - | 0.9679 | 96.79% |
| CYP2C9 inhibition | - | 0.9748 | 97.48% |
| CYP2C19 inhibition | - | 0.7368 | 73.68% |
| CYP2D6 inhibition | - | 0.9196 | 91.96% |
| CYP1A2 inhibition | - | 0.8897 | 88.97% |
| CYP2C8 inhibition | - | 0.7131 | 71.31% |
| CYP inhibitory promiscuity | - | 0.9078 | 90.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.5904 | 59.04% |
| Eye corrosion | - | 0.9596 | 95.96% |
| Eye irritation | + | 0.6819 | 68.19% |
| Skin irritation | - | 0.6508 | 65.08% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6682 | 66.82% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5098 | 50.98% |
| skin sensitisation | - | 0.8143 | 81.43% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7183 | 71.83% |
| Acute Oral Toxicity (c) | III | 0.6344 | 63.44% |
| Estrogen receptor binding | - | 0.6770 | 67.70% |
| Androgen receptor binding | - | 0.6658 | 66.58% |
| Thyroid receptor binding | - | 0.6293 | 62.93% |
| Glucocorticoid receptor binding | - | 0.6785 | 67.85% |
| Aromatase binding | - | 0.7856 | 78.56% |
| PPAR gamma | - | 0.5575 | 55.75% |
| Honey bee toxicity | - | 0.8594 | 85.94% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.6081 | 60.81% |
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 | 96.83% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.70% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.75% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.52% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.88% | 94.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.62% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.89% | 96.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.80% | 89.44% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.58% | 96.25% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.83% | 91.71% |
| CHEMBL5028 | O14672 | ADAM10 | 80.00% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162960123 |
| LOTUS | LTS0035489 |
| wikiData | Q104246473 |