1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
| Internal ID | 12e1b254-4a09-4202-b44d-a89054cdab10 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones |
| IUPAC Name | 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one |
| SMILES (Canonical) | COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O |
| SMILES (Isomeric) | COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC(=C(C=C2OC)OC)OC)O |
| InChI | InChI=1S/C20H22O7/c1-23-13-9-15(22)20(19(10-13)27-5)14(21)7-6-12-8-17(25-3)18(26-4)11-16(12)24-2/h6-11,22H,1-5H3 |
| InChI Key | VHCQVGQULWFQTM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O7 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 83.40 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.9475 | 94.75% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8159 | 81.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8027 | 80.27% |
| OATP1B3 inhibitior | + | 0.9651 | 96.51% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8672 | 86.72% |
| P-glycoprotein inhibitior | + | 0.8776 | 87.76% |
| P-glycoprotein substrate | - | 0.8748 | 87.48% |
| CYP3A4 substrate | - | 0.5280 | 52.80% |
| CYP2C9 substrate | - | 0.8053 | 80.53% |
| CYP2D6 substrate | - | 0.8356 | 83.56% |
| CYP3A4 inhibition | + | 0.5168 | 51.68% |
| CYP2C9 inhibition | - | 0.9746 | 97.46% |
| CYP2C19 inhibition | + | 0.5781 | 57.81% |
| CYP2D6 inhibition | - | 0.9008 | 90.08% |
| CYP1A2 inhibition | + | 0.7048 | 70.48% |
| CYP2C8 inhibition | + | 0.6063 | 60.63% |
| CYP inhibitory promiscuity | + | 0.6325 | 63.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7825 | 78.25% |
| Carcinogenicity (trinary) | Non-required | 0.6008 | 60.08% |
| Eye corrosion | - | 0.9615 | 96.15% |
| Eye irritation | - | 0.5708 | 57.08% |
| Skin irritation | - | 0.7313 | 73.13% |
| Skin corrosion | - | 0.9864 | 98.64% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5559 | 55.59% |
| Micronuclear | + | 0.5733 | 57.33% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8715 | 87.15% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5682 | 56.82% |
| Acute Oral Toxicity (c) | III | 0.6006 | 60.06% |
| Estrogen receptor binding | + | 0.9149 | 91.49% |
| Androgen receptor binding | - | 0.5655 | 56.55% |
| Thyroid receptor binding | + | 0.7893 | 78.93% |
| Glucocorticoid receptor binding | + | 0.6954 | 69.54% |
| Aromatase binding | + | 0.6097 | 60.97% |
| PPAR gamma | + | 0.7874 | 78.74% |
| Honey bee toxicity | - | 0.9106 | 91.06% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5955 | 59.55% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 | 94.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.29% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 92.56% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.06% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.43% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.23% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.03% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.04% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.26% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.63% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.71% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.07% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.92% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3899901 |
| LOTUS | LTS0205643 |
| wikiData | Q105286309 |