(E)-1-(2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
| Internal ID | 9e899023-aca4-4438-8927-e07886a6fbfd |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones |
| IUPAC Name | (E)-1-(2,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O4/c16-11-7-4-10(5-8-11)6-9-14(19)15-12(17)2-1-3-13(15)18/h1-9,16-18H/b9-6+ |
| InChI Key | RRDVFNRGHCRJJQ-RMKNXTFCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H12O4 |
| Molecular Weight | 256.25 g/mol |
| Exact Mass | 256.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9856 | 98.56% |
| Caco-2 | + | 0.8338 | 83.38% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7711 | 77.11% |
| OATP2B1 inhibitior | - | 0.6924 | 69.24% |
| OATP1B1 inhibitior | + | 0.9536 | 95.36% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9838 | 98.38% |
| BSEP inhibitior | - | 0.5906 | 59.06% |
| P-glycoprotein inhibitior | - | 0.9339 | 93.39% |
| P-glycoprotein substrate | - | 0.9470 | 94.70% |
| CYP3A4 substrate | - | 0.6429 | 64.29% |
| CYP2C9 substrate | - | 0.6211 | 62.11% |
| CYP2D6 substrate | - | 0.8534 | 85.34% |
| CYP3A4 inhibition | + | 0.7959 | 79.59% |
| CYP2C9 inhibition | + | 0.8949 | 89.49% |
| CYP2C19 inhibition | + | 0.8994 | 89.94% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | + | 0.9350 | 93.50% |
| CYP2C8 inhibition | + | 0.5154 | 51.54% |
| CYP inhibitory promiscuity | + | 0.8559 | 85.59% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7472 | 74.72% |
| Carcinogenicity (trinary) | Non-required | 0.7048 | 70.48% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | + | 0.9871 | 98.71% |
| Skin irritation | + | 0.6928 | 69.28% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8611 | 86.11% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5995 | 59.95% |
| skin sensitisation | + | 0.8772 | 87.72% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4929 | 49.29% |
| Acute Oral Toxicity (c) | III | 0.7921 | 79.21% |
| Estrogen receptor binding | + | 0.8917 | 89.17% |
| Androgen receptor binding | + | 0.8183 | 81.83% |
| Thyroid receptor binding | + | 0.6837 | 68.37% |
| Glucocorticoid receptor binding | + | 0.8501 | 85.01% |
| Aromatase binding | + | 0.9217 | 92.17% |
| PPAR gamma | + | 0.9163 | 91.63% |
| Honey bee toxicity | - | 0.9406 | 94.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.06% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.82% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 90.38% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.91% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.82% | 98.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.74% | 90.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.20% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.68% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.60% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.32% | 91.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.01% | 93.56% |
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