2-(hydroxymethyl)-3-[(E)-prop-1-enyl]phenol
| Internal ID | 7fe4931d-5aa5-47d4-8f32-cd982d9b2cf4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyl alcohols |
| IUPAC Name | 2-(hydroxymethyl)-3-[(E)-prop-1-enyl]phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O2/c1-2-4-8-5-3-6-10(12)9(8)7-11/h2-6,11-12H,7H2,1H3/b4-2+ |
| InChI Key | XHLFAURCAXYYLH-DUXPYHPUSA-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 | 2.20 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL258021 |
| SCHEMBL13845332 |
| BS-1220 |
![2D Structure of 2-(hydroxymethyl)-3-[(E)-prop-1-enyl]phenol](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxymethyl-3-e-prop-1-enylphenol.jpg "2D Structure of 2-(hydroxymethyl)-3-[(E)-prop-1-enyl]phenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.9102 | 91.02% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7736 | 77.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8166 | 81.66% |
| OATP1B3 inhibitior | + | 0.9713 | 97.13% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | - | 0.8927 | 89.27% |
| P-glycoprotein inhibitior | - | 0.9806 | 98.06% |
| P-glycoprotein substrate | - | 0.8778 | 87.78% |
| CYP3A4 substrate | - | 0.6719 | 67.19% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7490 | 74.90% |
| CYP3A4 inhibition | - | 0.7553 | 75.53% |
| CYP2C9 inhibition | - | 0.8225 | 82.25% |
| CYP2C19 inhibition | - | 0.5694 | 56.94% |
| CYP2D6 inhibition | - | 0.9422 | 94.22% |
| CYP1A2 inhibition | + | 0.7784 | 77.84% |
| CYP2C8 inhibition | - | 0.8067 | 80.67% |
| CYP inhibitory promiscuity | + | 0.6214 | 62.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7838 | 78.38% |
| Carcinogenicity (trinary) | Non-required | 0.7679 | 76.79% |
| Eye corrosion | - | 0.5904 | 59.04% |
| Eye irritation | + | 0.9865 | 98.65% |
| Skin irritation | + | 0.5785 | 57.85% |
| Skin corrosion | + | 0.5540 | 55.40% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6706 | 67.06% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5572 | 55.72% |
| skin sensitisation | + | 0.9519 | 95.19% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6986 | 69.86% |
| Acute Oral Toxicity (c) | II | 0.4304 | 43.04% |
| Estrogen receptor binding | - | 0.6654 | 66.54% |
| Androgen receptor binding | - | 0.7766 | 77.66% |
| Thyroid receptor binding | - | 0.6973 | 69.73% |
| Glucocorticoid receptor binding | - | 0.7347 | 73.47% |
| Aromatase binding | - | 0.8282 | 82.82% |
| PPAR gamma | - | 0.6314 | 63.14% |
| Honey bee toxicity | - | 0.9744 | 97.44% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7936 | 79.36% |
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 | 95.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.64% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.03% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.07% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.73% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.79% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.37% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.21% | 90.24% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.06% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.82% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.55% | 94.75% |
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 | 10313264 |
| LOTUS | LTS0166068 |
| wikiData | Q105328168 |