4-(2-Hydroxy-3,3-dimethoxypropyl)-phenol
| Internal ID | bfca2286-7eb8-426c-956b-d8a1d0dfa742 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | 4-(2-hydroxy-3,3-dimethoxypropyl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16O4/c1-14-11(15-2)10(13)7-8-3-5-9(12)6-4-8/h3-6,10-13H,7H2,1-2H3 |
| InChI Key | FAKXFXCYKZPCJQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H16O4 |
| Molecular Weight | 212.24 g/mol |
| Exact Mass | 212.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 4-(2-hydroxy-3,3-dimethoxypropyl)-phenol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9602 | 96.02% |
| Caco-2 | + | 0.8930 | 89.30% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8127 | 81.27% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.9039 | 90.39% |
| OATP1B3 inhibitior | + | 0.8903 | 89.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9060 | 90.60% |
| P-glycoprotein inhibitior | - | 0.9050 | 90.50% |
| P-glycoprotein substrate | - | 0.8544 | 85.44% |
| CYP3A4 substrate | - | 0.6613 | 66.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6577 | 65.77% |
| CYP3A4 inhibition | - | 0.9503 | 95.03% |
| CYP2C9 inhibition | - | 0.9440 | 94.40% |
| CYP2C19 inhibition | - | 0.9178 | 91.78% |
| CYP2D6 inhibition | - | 0.9272 | 92.72% |
| CYP1A2 inhibition | - | 0.9442 | 94.42% |
| CYP2C8 inhibition | - | 0.7528 | 75.28% |
| CYP inhibitory promiscuity | - | 0.9033 | 90.33% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6865 | 68.65% |
| Carcinogenicity (trinary) | Non-required | 0.6684 | 66.84% |
| Eye corrosion | - | 0.9229 | 92.29% |
| Eye irritation | - | 0.6351 | 63.51% |
| Skin irritation | - | 0.6227 | 62.27% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6704 | 67.04% |
| Micronuclear | - | 0.6523 | 65.23% |
| Hepatotoxicity | - | 0.6415 | 64.15% |
| skin sensitisation | - | 0.6876 | 68.76% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5641 | 56.41% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7909 | 79.09% |
| Acute Oral Toxicity (c) | III | 0.8326 | 83.26% |
| Estrogen receptor binding | - | 0.6157 | 61.57% |
| Androgen receptor binding | - | 0.5260 | 52.60% |
| Thyroid receptor binding | - | 0.6482 | 64.82% |
| Glucocorticoid receptor binding | - | 0.8399 | 83.99% |
| Aromatase binding | - | 0.7040 | 70.40% |
| PPAR gamma | - | 0.6357 | 63.57% |
| Honey bee toxicity | - | 0.8053 | 80.53% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.5107 | 51.07% |
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 | 97.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 90.24% | 91.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.53% | 94.45% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.17% | 98.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.73% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.51% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.52% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.45% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.44% | 90.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.33% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.09% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.14% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 80097915 |
| LOTUS | LTS0237602 |
| wikiData | Q103818840 |