(E)-1-(2,3,4,5,6-pentahydroxyphenyl)-3-phenylprop-2-en-1-one
| Internal ID | 7fe4ab3d-4d9e-44ab-a9e3-841b4e5c8b49 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones |
| IUPAC Name | (E)-1-(2,3,4,5,6-pentahydroxyphenyl)-3-phenylprop-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O6/c16-9(7-6-8-4-2-1-3-5-8)10-11(17)13(19)15(21)14(20)12(10)18/h1-7,17-21H/b7-6+ |
| InChI Key | IFZSQKSMKJRXKL-VOTSOKGWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H12O6 |
| Molecular Weight | 288.25 g/mol |
| Exact Mass | 288.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9623 | 96.23% |
| Caco-2 | - | 0.8415 | 84.15% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5982 | 59.82% |
| OATP2B1 inhibitior | - | 0.6932 | 69.32% |
| OATP1B1 inhibitior | + | 0.9018 | 90.18% |
| OATP1B3 inhibitior | + | 0.9757 | 97.57% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | - | 0.7624 | 76.24% |
| P-glycoprotein inhibitior | - | 0.9222 | 92.22% |
| P-glycoprotein substrate | - | 0.9664 | 96.64% |
| CYP3A4 substrate | - | 0.7294 | 72.94% |
| CYP2C9 substrate | - | 0.8069 | 80.69% |
| CYP2D6 substrate | - | 0.8554 | 85.54% |
| CYP3A4 inhibition | + | 0.6787 | 67.87% |
| CYP2C9 inhibition | + | 0.5111 | 51.11% |
| CYP2C19 inhibition | - | 0.8768 | 87.68% |
| CYP2D6 inhibition | - | 0.9263 | 92.63% |
| CYP1A2 inhibition | + | 0.8928 | 89.28% |
| CYP2C8 inhibition | + | 0.5483 | 54.83% |
| CYP inhibitory promiscuity | + | 0.6625 | 66.25% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8023 | 80.23% |
| Carcinogenicity (trinary) | Non-required | 0.6207 | 62.07% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | + | 0.9341 | 93.41% |
| Skin irritation | + | 0.6631 | 66.31% |
| Skin corrosion | - | 0.8127 | 81.27% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7422 | 74.22% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5098 | 50.98% |
| skin sensitisation | + | 0.9334 | 93.34% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6027 | 60.27% |
| Acute Oral Toxicity (c) | III | 0.7755 | 77.55% |
| Estrogen receptor binding | + | 0.6957 | 69.57% |
| Androgen receptor binding | + | 0.7479 | 74.79% |
| Thyroid receptor binding | + | 0.5978 | 59.78% |
| Glucocorticoid receptor binding | + | 0.8717 | 87.17% |
| Aromatase binding | + | 0.7239 | 72.39% |
| PPAR gamma | + | 0.8562 | 85.62% |
| Honey bee toxicity | - | 0.9707 | 97.07% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 | 96.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.64% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.75% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.42% | 96.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.68% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.60% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.10% | 94.62% |
| CHEMBL3194 | P02766 | Transthyretin | 81.95% | 90.71% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 81.88% | 98.21% |
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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| There are no matching plants. |
| PubChem | 12133006 |
| LOTUS | LTS0054250 |
| wikiData | Q105112500 |