1-(2,4-Dihydroxyphenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
| Internal ID | 65912149-dc49-4933-8e32-2ec66f7ff983 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones |
| IUPAC Name | 1-(2,4-dihydroxyphenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one |
| SMILES (Canonical) | COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2)O)O |
| SMILES (Isomeric) | COC1=CC=CC(=C1OC)C=CC(=O)C2=C(C=C(C=C2)O)O |
| InChI | InChI=1S/C17H16O5/c1-21-16-5-3-4-11(17(16)22-2)6-9-14(19)13-8-7-12(18)10-15(13)20/h3-10,18,20H,1-2H3 |
| InChI Key | JUCNRAJYHMZLOT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H16O5 |
| Molecular Weight | 300.30 g/mol |
| Exact Mass | 300.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9784 | 97.84% |
| Caco-2 | + | 0.8630 | 86.30% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6830 | 68.30% |
| OATP2B1 inhibitior | - | 0.5764 | 57.64% |
| OATP1B1 inhibitior | + | 0.9262 | 92.62% |
| OATP1B3 inhibitior | + | 0.9658 | 96.58% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9838 | 98.38% |
| BSEP inhibitior | - | 0.7531 | 75.31% |
| P-glycoprotein inhibitior | - | 0.7100 | 71.00% |
| P-glycoprotein substrate | - | 0.8267 | 82.67% |
| CYP3A4 substrate | + | 0.5071 | 50.71% |
| CYP2C9 substrate | - | 0.8053 | 80.53% |
| CYP2D6 substrate | - | 0.8356 | 83.56% |
| CYP3A4 inhibition | + | 0.7141 | 71.41% |
| CYP2C9 inhibition | + | 0.6640 | 66.40% |
| CYP2C19 inhibition | + | 0.8098 | 80.98% |
| CYP2D6 inhibition | - | 0.8246 | 82.46% |
| CYP1A2 inhibition | + | 0.8916 | 89.16% |
| CYP2C8 inhibition | + | 0.7567 | 75.67% |
| CYP inhibitory promiscuity | + | 0.8246 | 82.46% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8205 | 82.05% |
| Carcinogenicity (trinary) | Non-required | 0.6882 | 68.82% |
| Eye corrosion | - | 0.9557 | 95.57% |
| Eye irritation | + | 0.8131 | 81.31% |
| Skin irritation | - | 0.6285 | 62.85% |
| Skin corrosion | - | 0.8726 | 87.26% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6953 | 69.53% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6278 | 62.78% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5939 | 59.39% |
| Acute Oral Toxicity (c) | III | 0.7249 | 72.49% |
| Estrogen receptor binding | + | 0.9074 | 90.74% |
| Androgen receptor binding | + | 0.8314 | 83.14% |
| Thyroid receptor binding | + | 0.6427 | 64.27% |
| Glucocorticoid receptor binding | + | 0.6819 | 68.19% |
| Aromatase binding | + | 0.7846 | 78.46% |
| PPAR gamma | + | 0.7594 | 75.94% |
| Honey bee toxicity | - | 0.9077 | 90.77% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9809 | 98.09% |
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 |
|---|---|---|---|---|
| CHEMBL2535 | P11166 | Glucose transporter | 95.94% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.61% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.39% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.23% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.70% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.83% | 95.50% |
| CHEMBL3194 | P02766 | Transthyretin | 91.60% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.67% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.40% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.30% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.16% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.41% | 89.00% |
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 | 622927 |
| NPASS | NPC277947 |
| LOTUS | LTS0117942 |
| wikiData | Q105135156 |