2-(Hydroxymethyl)-3-(4-hydroxypent-1-enyl)phenol
| Internal ID | c766a1d6-3dad-436f-bca9-cc19eac1d2e0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyl alcohols |
| IUPAC Name | 2-(hydroxymethyl)-3-(4-hydroxypent-1-enyl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O3/c1-9(14)4-2-5-10-6-3-7-12(15)11(10)8-13/h2-3,5-7,9,13-15H,4,8H2,1H3 |
| InChI Key | HCGXNPIBSQYRLJ-UHFFFAOYSA-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) | 60.70 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.8603 | 86.03% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7666 | 76.66% |
| OATP2B1 inhibitior | - | 0.8646 | 86.46% |
| OATP1B1 inhibitior | + | 0.8399 | 83.99% |
| OATP1B3 inhibitior | + | 0.9685 | 96.85% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8088 | 80.88% |
| BSEP inhibitior | - | 0.9241 | 92.41% |
| P-glycoprotein inhibitior | - | 0.9783 | 97.83% |
| P-glycoprotein substrate | - | 0.8782 | 87.82% |
| CYP3A4 substrate | - | 0.6342 | 63.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7062 | 70.62% |
| CYP3A4 inhibition | - | 0.6980 | 69.80% |
| CYP2C9 inhibition | - | 0.8942 | 89.42% |
| CYP2C19 inhibition | - | 0.7068 | 70.68% |
| CYP2D6 inhibition | - | 0.9324 | 93.24% |
| CYP1A2 inhibition | + | 0.6281 | 62.81% |
| CYP2C8 inhibition | - | 0.8982 | 89.82% |
| CYP inhibitory promiscuity | - | 0.6855 | 68.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8538 | 85.38% |
| Carcinogenicity (trinary) | Non-required | 0.7192 | 71.92% |
| Eye corrosion | - | 0.9406 | 94.06% |
| Eye irritation | + | 0.7286 | 72.86% |
| Skin irritation | - | 0.6034 | 60.34% |
| Skin corrosion | - | 0.8477 | 84.77% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7633 | 76.33% |
| Micronuclear | - | 0.7197 | 71.97% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | + | 0.8441 | 84.41% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8424 | 84.24% |
| Acute Oral Toxicity (c) | III | 0.6301 | 63.01% |
| Estrogen receptor binding | - | 0.8205 | 82.05% |
| Androgen receptor binding | - | 0.7196 | 71.96% |
| Thyroid receptor binding | + | 0.5285 | 52.85% |
| Glucocorticoid receptor binding | - | 0.6634 | 66.34% |
| Aromatase binding | - | 0.7350 | 73.50% |
| PPAR gamma | + | 0.5405 | 54.05% |
| Honey bee toxicity | - | 0.9746 | 97.46% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.8054 | 80.54% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.15% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.50% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.32% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.84% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.45% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.45% | 93.99% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.47% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.88% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.82% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.72% | 99.15% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.25% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76373318 |
| LOTUS | LTS0142374 |
| wikiData | Q104167696 |