(3,5-Dihydroxyphenyl)(4-hydroxyphenyl)methanone
| Internal ID | d1030124-e7b2-4adc-a587-bf9cdf94ae88 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | (3,5-dihydroxyphenyl)-(4-hydroxyphenyl)methanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H10O4/c14-10-3-1-8(2-4-10)13(17)9-5-11(15)7-12(16)6-9/h1-7,14-16H |
| InChI Key | QXRGOOONSJPVAX-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C13H10O4 |
| Molecular Weight | 230.22 g/mol |
| Exact Mass | 230.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| SCHEMBL3545449 |
| (3,5-dihydroxyphenyl)(4-hydroxyphenyl)methanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9744 | 97.44% |
| Caco-2 | + | 0.8702 | 87.02% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8290 | 82.90% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8494 | 84.94% |
| P-glycoprotein inhibitior | - | 0.9399 | 93.99% |
| P-glycoprotein substrate | - | 0.9742 | 97.42% |
| CYP3A4 substrate | - | 0.7199 | 71.99% |
| CYP2C9 substrate | - | 0.6406 | 64.06% |
| CYP2D6 substrate | - | 0.7247 | 72.47% |
| CYP3A4 inhibition | + | 0.8305 | 83.05% |
| CYP2C9 inhibition | + | 0.5769 | 57.69% |
| CYP2C19 inhibition | + | 0.6715 | 67.15% |
| CYP2D6 inhibition | - | 0.9263 | 92.63% |
| CYP1A2 inhibition | + | 0.8374 | 83.74% |
| CYP2C8 inhibition | + | 0.6442 | 64.42% |
| CYP inhibitory promiscuity | + | 0.5892 | 58.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6768 | 67.68% |
| Carcinogenicity (trinary) | Non-required | 0.6935 | 69.35% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | + | 0.9972 | 99.72% |
| Skin irritation | + | 0.6595 | 65.95% |
| Skin corrosion | - | 0.9629 | 96.29% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8547 | 85.47% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.7243 | 72.43% |
| skin sensitisation | + | 0.4934 | 49.34% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6477 | 64.77% |
| Acute Oral Toxicity (c) | III | 0.8391 | 83.91% |
| Estrogen receptor binding | + | 0.8984 | 89.84% |
| Androgen receptor binding | + | 0.8798 | 87.98% |
| Thyroid receptor binding | + | 0.5367 | 53.67% |
| Glucocorticoid receptor binding | + | 0.8086 | 80.86% |
| Aromatase binding | + | 0.9147 | 91.47% |
| PPAR gamma | + | 0.7193 | 71.93% |
| Honey bee toxicity | - | 0.9738 | 97.38% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9400 | 94.00% |
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 |
|---|---|---|---|---|
| CHEMBL3194 | P02766 | Transthyretin | 92.54% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.87% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.62% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.35% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.96% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.51% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.22% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.76% | 85.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.33% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 17990416 |
| LOTUS | LTS0015590 |
| wikiData | Q105229833 |