(Z)-1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one
| Internal ID | 336e028b-2011-46a4-8b1b-3cd02fd572b1 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones |
| IUPAC Name | (Z)-1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6- |
| InChI Key | JUMSUVHHUVPSOY-TWGQIWQCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H12O3 |
| Molecular Weight | 240.25 g/mol |
| Exact Mass | 240.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.8183 | 81.83% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7898 | 78.98% |
| OATP2B1 inhibitior | - | 0.7204 | 72.04% |
| OATP1B1 inhibitior | + | 0.9353 | 93.53% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | - | 0.6903 | 69.03% |
| P-glycoprotein inhibitior | - | 0.9385 | 93.85% |
| P-glycoprotein substrate | - | 0.9582 | 95.82% |
| CYP3A4 substrate | - | 0.6934 | 69.34% |
| CYP2C9 substrate | - | 0.6211 | 62.11% |
| CYP2D6 substrate | - | 0.8534 | 85.34% |
| CYP3A4 inhibition | + | 0.6091 | 60.91% |
| CYP2C9 inhibition | + | 0.8602 | 86.02% |
| CYP2C19 inhibition | + | 0.9374 | 93.74% |
| CYP2D6 inhibition | - | 0.8956 | 89.56% |
| CYP1A2 inhibition | + | 0.8965 | 89.65% |
| CYP2C8 inhibition | + | 0.7502 | 75.02% |
| CYP inhibitory promiscuity | + | 0.8688 | 86.88% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7472 | 74.72% |
| Carcinogenicity (trinary) | Non-required | 0.6807 | 68.07% |
| Eye corrosion | - | 0.9646 | 96.46% |
| Eye irritation | + | 0.9941 | 99.41% |
| Skin irritation | + | 0.8012 | 80.12% |
| Skin corrosion | - | 0.8765 | 87.65% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8129 | 81.29% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.7467 | 74.67% |
| skin sensitisation | + | 0.9341 | 93.41% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6956 | 69.56% |
| Acute Oral Toxicity (c) | III | 0.5832 | 58.32% |
| Estrogen receptor binding | + | 0.9376 | 93.76% |
| Androgen receptor binding | + | 0.9175 | 91.75% |
| Thyroid receptor binding | + | 0.6013 | 60.13% |
| Glucocorticoid receptor binding | + | 0.8254 | 82.54% |
| Aromatase binding | + | 0.9108 | 91.08% |
| PPAR gamma | + | 0.8903 | 89.03% |
| Honey bee toxicity | - | 0.9162 | 91.62% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 97.00% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.91% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.25% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 91.85% | 90.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.34% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.33% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.68% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.60% | 91.71% |
| CHEMBL2568 | P06737 | Liver glycogen phosphorylase | 83.98% | 96.92% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.54% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.17% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.01% | 93.99% |
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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| Glycyrrhiza |