1-Propanone, 1-(2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)-
| Internal ID | fc4cec19-e52f-493a-93e3-96ab5ec2d0a6 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones |
| IUPAC Name | 1-(2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one |
| SMILES (Canonical) | C1=CC(=CC=C1C(CC(=O)C2=C(C=C(C=C2)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C(CC(=O)C2=C(C=C(C=C2)O)O)O)O |
| InChI | InChI=1S/C15H14O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-7,13,16-19H,8H2 |
| InChI Key | OCTMMRDISKQYEL-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C15H14O5 |
| Molecular Weight | 274.27 g/mol |
| Exact Mass | 274.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 1-Propanone, 1-(2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)- |
| 1-(2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)propan-1-one |
| DTXSID80436964 |
| 1-(2,4-dihydroxy-phenyl)-3-hydroxy-3-(4-hydroxy-phenyl)-1-propanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9488 | 94.88% |
| Caco-2 | + | 0.6948 | 69.48% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8138 | 81.38% |
| OATP2B1 inhibitior | - | 0.5848 | 58.48% |
| OATP1B1 inhibitior | + | 0.9085 | 90.85% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8669 | 86.69% |
| P-glycoprotein inhibitior | - | 0.9565 | 95.65% |
| P-glycoprotein substrate | - | 0.8406 | 84.06% |
| CYP3A4 substrate | - | 0.6783 | 67.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7753 | 77.53% |
| CYP3A4 inhibition | + | 0.7400 | 74.00% |
| CYP2C9 inhibition | + | 0.6148 | 61.48% |
| CYP2C19 inhibition | + | 0.7153 | 71.53% |
| CYP2D6 inhibition | - | 0.7582 | 75.82% |
| CYP1A2 inhibition | + | 0.7154 | 71.54% |
| CYP2C8 inhibition | - | 0.7903 | 79.03% |
| CYP inhibitory promiscuity | + | 0.6421 | 64.21% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7911 | 79.11% |
| Carcinogenicity (trinary) | Non-required | 0.7261 | 72.61% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | + | 0.9260 | 92.60% |
| Skin irritation | + | 0.5437 | 54.37% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8082 | 80.82% |
| Micronuclear | + | 0.6477 | 64.77% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | + | 0.5614 | 56.14% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6770 | 67.70% |
| Acute Oral Toxicity (c) | III | 0.7985 | 79.85% |
| Estrogen receptor binding | + | 0.5691 | 56.91% |
| Androgen receptor binding | + | 0.5929 | 59.29% |
| Thyroid receptor binding | + | 0.6163 | 61.63% |
| Glucocorticoid receptor binding | + | 0.7707 | 77.07% |
| Aromatase binding | + | 0.7281 | 72.81% |
| PPAR gamma | + | 0.8048 | 80.48% |
| Honey bee toxicity | - | 0.7525 | 75.25% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9300 | 93.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.28% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.55% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.01% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.42% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.65% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.94% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.66% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.58% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.97% | 95.89% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.61% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.40% | 94.73% |
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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| PubChem | 10221174 |
| LOTUS | LTS0258524 |
| wikiData | Q82252318 |