3-(p-Hydroxyphenyl)-1,2-propanediol
| Internal ID | c6c7ca84-167a-4e04-bf35-fd58fb7d8cbc |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | 3-(4-hydroxyphenyl)propane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12O3/c10-6-9(12)5-7-1-3-8(11)4-2-7/h1-4,9-12H,5-6H2 |
| InChI Key | YUBJKXYXGZMUGT-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C9H12O3 |
| Molecular Weight | 168.19 g/mol |
| Exact Mass | 168.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 3-(p-hydroxyphenyl)-1,2-propanediol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9856 | 98.56% |
| Caco-2 | + | 0.7665 | 76.65% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8345 | 83.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9211 | 92.11% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9648 | 96.48% |
| P-glycoprotein inhibitior | - | 0.9862 | 98.62% |
| P-glycoprotein substrate | - | 0.9348 | 93.48% |
| CYP3A4 substrate | - | 0.7225 | 72.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3576 | 35.76% |
| CYP3A4 inhibition | - | 0.9471 | 94.71% |
| CYP2C9 inhibition | - | 0.9778 | 97.78% |
| CYP2C19 inhibition | - | 0.9002 | 90.02% |
| CYP2D6 inhibition | - | 0.9776 | 97.76% |
| CYP1A2 inhibition | - | 0.8651 | 86.51% |
| CYP2C8 inhibition | - | 0.8513 | 85.13% |
| CYP inhibitory promiscuity | - | 0.9490 | 94.90% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6237 | 62.37% |
| Eye corrosion | - | 0.9112 | 91.12% |
| Eye irritation | + | 0.9602 | 96.02% |
| Skin irritation | + | 0.6109 | 61.09% |
| Skin corrosion | - | 0.8527 | 85.27% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8238 | 82.38% |
| Micronuclear | - | 0.7453 | 74.53% |
| Hepatotoxicity | - | 0.5358 | 53.58% |
| skin sensitisation | + | 0.8630 | 86.30% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7852 | 78.52% |
| Acute Oral Toxicity (c) | III | 0.7336 | 73.36% |
| Estrogen receptor binding | - | 0.8816 | 88.16% |
| Androgen receptor binding | - | 0.5399 | 53.99% |
| Thyroid receptor binding | - | 0.7235 | 72.35% |
| Glucocorticoid receptor binding | - | 0.8348 | 83.48% |
| Aromatase binding | - | 0.7681 | 76.81% |
| PPAR gamma | - | 0.5662 | 56.62% |
| Honey bee toxicity | - | 0.9179 | 91.79% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.7549 | 75.49% |
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 | 94.89% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 92.91% | 98.35% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.56% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.26% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.82% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.74% | 99.17% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 83.72% | 91.23% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.08% | 97.23% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.35% | 90.20% |
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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| There are no matching plants. |
| PubChem | 17760156 |
| LOTUS | LTS0156879 |
| wikiData | Q104202078 |