4,4'-(3-Hydroxypropane-1,1-diyl)diphenol
| Internal ID | 20adcd30-3098-4e99-a6e8-016da3b43a2e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 4-[3-hydroxy-1-(4-hydroxyphenyl)propyl]phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O3/c16-10-9-15(11-1-5-13(17)6-2-11)12-3-7-14(18)8-4-12/h1-8,15-18H,9-10H2 |
| InChI Key | ZBCPVHBHAIZOPO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16O3 |
| Molecular Weight | 244.28 g/mol |
| Exact Mass | 244.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 4,4'-(3-hydroxypropane-1,1-diyl)diphenol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | - | 0.6590 | 65.90% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8729 | 87.29% |
| OATP2B1 inhibitior | - | 0.8473 | 84.73% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.8920 | 89.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5741 | 57.41% |
| P-glycoprotein inhibitior | - | 0.9380 | 93.80% |
| P-glycoprotein substrate | - | 0.9258 | 92.58% |
| CYP3A4 substrate | - | 0.7682 | 76.82% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | + | 0.3856 | 38.56% |
| CYP3A4 inhibition | - | 0.7211 | 72.11% |
| CYP2C9 inhibition | - | 0.8194 | 81.94% |
| CYP2C19 inhibition | + | 0.5734 | 57.34% |
| CYP2D6 inhibition | - | 0.9339 | 93.39% |
| CYP1A2 inhibition | - | 0.5206 | 52.06% |
| CYP2C8 inhibition | - | 0.9389 | 93.89% |
| CYP inhibitory promiscuity | - | 0.5627 | 56.27% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8010 | 80.10% |
| Carcinogenicity (trinary) | Non-required | 0.6586 | 65.86% |
| Eye corrosion | - | 0.9738 | 97.38% |
| Eye irritation | + | 0.9805 | 98.05% |
| Skin irritation | - | 0.6716 | 67.16% |
| Skin corrosion | - | 0.9652 | 96.52% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6787 | 67.87% |
| Micronuclear | - | 0.8041 | 80.41% |
| Hepatotoxicity | - | 0.6935 | 69.35% |
| skin sensitisation | - | 0.5580 | 55.80% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6400 | 64.00% |
| Acute Oral Toxicity (c) | III | 0.7367 | 73.67% |
| Estrogen receptor binding | + | 0.8312 | 83.12% |
| Androgen receptor binding | + | 0.7869 | 78.69% |
| Thyroid receptor binding | + | 0.6348 | 63.48% |
| Glucocorticoid receptor binding | + | 0.8288 | 82.88% |
| Aromatase binding | + | 0.7447 | 74.47% |
| PPAR gamma | + | 0.8429 | 84.29% |
| Honey bee toxicity | - | 0.9432 | 94.32% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.5302 | 53.02% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.99% | 94.62% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.62% | 98.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.15% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.28% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.12% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.84% | 94.23% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.17% | 97.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.68% | 91.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.97% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.14% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56954717 |
| LOTUS | LTS0043698 |
| wikiData | Q77375775 |