1-(2,6-Dihydroxy-4-methoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)propan-1-one
| Internal ID | 3b80fcbe-5437-4791-a112-4bf3ef2f6e79 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones |
| IUPAC Name | 1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)propan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O5/c1-10-6-12(7-11(2)18(10)22)4-5-14(19)17-15(20)8-13(23-3)9-16(17)21/h6-9,20-22H,4-5H2,1-3H3 |
| InChI Key | MHLYJPAHCVLWIK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H20O5 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.24 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9218 | 92.18% |
| Caco-2 | + | 0.8964 | 89.64% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.9016 | 90.16% |
| OATP2B1 inhibitior | - | 0.5744 | 57.44% |
| OATP1B1 inhibitior | + | 0.8710 | 87.10% |
| OATP1B3 inhibitior | + | 0.8857 | 88.57% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5573 | 55.73% |
| P-glycoprotein inhibitior | - | 0.7669 | 76.69% |
| P-glycoprotein substrate | - | 0.9126 | 91.26% |
| CYP3A4 substrate | - | 0.5525 | 55.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7801 | 78.01% |
| CYP3A4 inhibition | + | 0.6280 | 62.80% |
| CYP2C9 inhibition | + | 0.6221 | 62.21% |
| CYP2C19 inhibition | + | 0.9006 | 90.06% |
| CYP2D6 inhibition | - | 0.6471 | 64.71% |
| CYP1A2 inhibition | + | 0.8415 | 84.15% |
| CYP2C8 inhibition | + | 0.4620 | 46.20% |
| CYP inhibitory promiscuity | + | 0.7803 | 78.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7645 | 76.45% |
| Carcinogenicity (trinary) | Non-required | 0.7464 | 74.64% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | + | 0.8341 | 83.41% |
| Skin irritation | - | 0.8029 | 80.29% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5420 | 54.20% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8939 | 89.39% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8601 | 86.01% |
| Acute Oral Toxicity (c) | III | 0.6964 | 69.64% |
| Estrogen receptor binding | + | 0.8612 | 86.12% |
| Androgen receptor binding | + | 0.6092 | 60.92% |
| Thyroid receptor binding | + | 0.5667 | 56.67% |
| Glucocorticoid receptor binding | + | 0.7504 | 75.04% |
| Aromatase binding | + | 0.7080 | 70.80% |
| PPAR gamma | + | 0.8078 | 80.78% |
| Honey bee toxicity | - | 0.9390 | 93.90% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9013 | 90.13% |
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 | 95.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.77% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.94% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.86% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.57% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.30% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.57% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.51% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.23% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.82% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.63% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.26% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.92% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.14% | 96.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.71% | 92.68% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 70018013 |
| LOTUS | LTS0269810 |
| wikiData | Q105163868 |