2-(Hydroxymethyl)-3-(3-hydroxyprop-1-enyl)phenol
| Internal ID | 61bb172a-7fbd-4fdd-a4db-4b24f6ee0711 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamyl alcohols |
| IUPAC Name | 2-(hydroxymethyl)-3-(3-hydroxyprop-1-enyl)phenol |
| SMILES (Canonical) | C1=CC(=C(C(=C1)O)CO)C=CCO |
| SMILES (Isomeric) | C1=CC(=C(C(=C1)O)CO)C=CCO |
| InChI | InChI=1S/C10H12O3/c11-6-2-4-8-3-1-5-10(13)9(8)7-12/h1-5,11-13H,6-7H2 |
| InChI Key | UWZLAEAEQHMERY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12O3 |
| Molecular Weight | 180.20 g/mol |
| Exact Mass | 180.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.89 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | + | 0.8717 | 87.17% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7623 | 76.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8449 | 84.49% |
| OATP1B3 inhibitior | + | 0.9681 | 96.81% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | - | 0.9169 | 91.69% |
| P-glycoprotein inhibitior | - | 0.9842 | 98.42% |
| P-glycoprotein substrate | - | 0.9424 | 94.24% |
| CYP3A4 substrate | - | 0.6836 | 68.36% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.7243 | 72.43% |
| CYP3A4 inhibition | - | 0.7964 | 79.64% |
| CYP2C9 inhibition | - | 0.8429 | 84.29% |
| CYP2C19 inhibition | - | 0.6001 | 60.01% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | + | 0.5162 | 51.62% |
| CYP2C8 inhibition | - | 0.8328 | 83.28% |
| CYP inhibitory promiscuity | + | 0.5280 | 52.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8261 | 82.61% |
| Carcinogenicity (trinary) | Non-required | 0.7012 | 70.12% |
| Eye corrosion | - | 0.8452 | 84.52% |
| Eye irritation | + | 0.9954 | 99.54% |
| Skin irritation | + | 0.5812 | 58.12% |
| Skin corrosion | - | 0.8517 | 85.17% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7785 | 77.85% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5822 | 58.22% |
| skin sensitisation | + | 0.8880 | 88.80% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6942 | 69.42% |
| Acute Oral Toxicity (c) | III | 0.6391 | 63.91% |
| Estrogen receptor binding | - | 0.7879 | 78.79% |
| Androgen receptor binding | - | 0.7198 | 71.98% |
| Thyroid receptor binding | - | 0.6571 | 65.71% |
| Glucocorticoid receptor binding | - | 0.7731 | 77.31% |
| Aromatase binding | - | 0.7824 | 78.24% |
| PPAR gamma | + | 0.7042 | 70.42% |
| Honey bee toxicity | - | 0.9686 | 96.86% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8172 | 81.72% |
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 | 95.80% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.98% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.27% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.09% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.06% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.90% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.32% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.44% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.01% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75220835 |
| LOTUS | LTS0156862 |
| wikiData | Q105280627 |