5-Ethenyl-2-methoxyphenol
| Internal ID | c3992ee8-58a1-411b-8017-71b5f86099ef |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 5-ethenyl-2-methoxyphenol |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C=C)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C=C)O |
| InChI | InChI=1S/C9H10O2/c1-3-7-4-5-9(11-2)8(10)6-7/h3-6,10H,1H2,2H3 |
| InChI Key | FXEIWOUGVRUQNK-UHFFFAOYSA-N |
| Popularity | 447 references in papers |
| Molecular Formula | C9H10O2 |
| Molecular Weight | 150.17 g/mol |
| Exact Mass | 150.068079557 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 621-58-9 |
| 2-methoxy-5-vinylphenol |
| 5-Vinylguaiacol |
| SCHEMBL54200 |
| Phenol, 2-methoxy-5-vinyl- |
| FV66Z7S5H6 |
| Phenol, 5-ethenyl-2-methoxy- |
| AKOS034086728 |
| EN300-155144 |
| Z1513804703 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.8952 | 89.52% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7695 | 76.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9397 | 93.97% |
| OATP1B3 inhibitior | + | 0.9829 | 98.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9110 | 91.10% |
| P-glycoprotein inhibitior | - | 0.9828 | 98.28% |
| P-glycoprotein substrate | - | 0.9667 | 96.67% |
| CYP3A4 substrate | - | 0.6643 | 66.43% |
| CYP2C9 substrate | + | 0.5546 | 55.46% |
| CYP2D6 substrate | + | 0.3610 | 36.10% |
| CYP3A4 inhibition | - | 0.8655 | 86.55% |
| CYP2C9 inhibition | - | 0.9246 | 92.46% |
| CYP2C19 inhibition | - | 0.6716 | 67.16% |
| CYP2D6 inhibition | - | 0.9372 | 93.72% |
| CYP1A2 inhibition | - | 0.5727 | 57.27% |
| CYP2C8 inhibition | - | 0.6080 | 60.80% |
| CYP inhibitory promiscuity | - | 0.6534 | 65.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7349 | 73.49% |
| Carcinogenicity (trinary) | Non-required | 0.5331 | 53.31% |
| Eye corrosion | + | 0.7657 | 76.57% |
| Eye irritation | + | 0.9907 | 99.07% |
| Skin irritation | + | 0.8159 | 81.59% |
| Skin corrosion | + | 0.5118 | 51.18% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6808 | 68.08% |
| Micronuclear | - | 0.7637 | 76.37% |
| Hepatotoxicity | + | 0.5822 | 58.22% |
| skin sensitisation | + | 0.9116 | 91.16% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6803 | 68.03% |
| Acute Oral Toxicity (c) | III | 0.8604 | 86.04% |
| Estrogen receptor binding | - | 0.6027 | 60.27% |
| Androgen receptor binding | - | 0.7993 | 79.93% |
| Thyroid receptor binding | - | 0.8076 | 80.76% |
| Glucocorticoid receptor binding | - | 0.9205 | 92.05% |
| Aromatase binding | - | 0.8060 | 80.60% |
| PPAR gamma | - | 0.7379 | 73.79% |
| Honey bee toxicity | - | 0.9171 | 91.71% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8976 | 89.76% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.88% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.50% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.15% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.91% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 89.33% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.83% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.32% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.30% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.33% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.39% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.00% | 89.62% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.36% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.35% | 98.95% |
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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| PubChem | 10441857 |
| LOTUS | LTS0076260 |
| wikiData | Q105003850 |