Coniferyl ethyl ether
| Internal ID | e3dc9695-4860-4be1-acaa-2cc347a8d1ae |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 4-[(E)-3-ethoxyprop-1-enyl]-2-methoxyphenol |
| SMILES (Canonical) | CCOCC=CC1=CC(=C(C=C1)O)OC |
| SMILES (Isomeric) | CCOC/C=C/C1=CC(=C(C=C1)O)OC |
| InChI | InChI=1S/C12H16O3/c1-3-15-8-4-5-10-6-7-11(13)12(9-10)14-2/h4-7,9,13H,3,8H2,1-2H3/b5-4+ |
| InChI Key | FXTHXNMWVSIYKM-SNAWJCMRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O3 |
| Molecular Weight | 208.25 g/mol |
| Exact Mass | 208.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| FXTHXNMWVSIYKM-SNAWJCMRSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.9383 | 93.83% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8657 | 86.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8651 | 86.51% |
| OATP1B3 inhibitior | + | 0.9672 | 96.72% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6234 | 62.34% |
| P-glycoprotein inhibitior | - | 0.9836 | 98.36% |
| P-glycoprotein substrate | - | 0.9551 | 95.51% |
| CYP3A4 substrate | - | 0.5822 | 58.22% |
| CYP2C9 substrate | + | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.7038 | 70.38% |
| CYP3A4 inhibition | - | 0.8679 | 86.79% |
| CYP2C9 inhibition | - | 0.8696 | 86.96% |
| CYP2C19 inhibition | - | 0.7269 | 72.69% |
| CYP2D6 inhibition | - | 0.8749 | 87.49% |
| CYP1A2 inhibition | + | 0.5287 | 52.87% |
| CYP2C8 inhibition | + | 0.5698 | 56.98% |
| CYP inhibitory promiscuity | - | 0.6608 | 66.08% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6634 | 66.34% |
| Eye corrosion | - | 0.9026 | 90.26% |
| Eye irritation | + | 0.9469 | 94.69% |
| Skin irritation | - | 0.5891 | 58.91% |
| Skin corrosion | - | 0.9379 | 93.79% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6033 | 60.33% |
| Micronuclear | - | 0.8886 | 88.86% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.6512 | 65.12% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7097 | 70.97% |
| Acute Oral Toxicity (c) | III | 0.8277 | 82.77% |
| Estrogen receptor binding | + | 0.8717 | 87.17% |
| Androgen receptor binding | - | 0.5348 | 53.48% |
| Thyroid receptor binding | - | 0.6870 | 68.70% |
| Glucocorticoid receptor binding | - | 0.6537 | 65.37% |
| Aromatase binding | - | 0.5226 | 52.26% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9269 | 92.69% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9033 | 90.33% |
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 | 97.72% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.28% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.24% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.16% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.53% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.45% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.67% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 89.48% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.56% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.12% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.74% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.23% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.92% | 90.24% |
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