1-(2,6-Dimethoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
| Internal ID | f556191f-9220-45bf-a782-2b6dd9de6a2a |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Cinnamylphenols |
| IUPAC Name | 1-(2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H18O4/c1-20-15-4-3-5-16(21-2)17(15)14(19)11-8-12-6-9-13(18)10-7-12/h3-7,9-10,18H,8,11H2,1-2H3 |
| InChI Key | AVCZTSGVXNFDQZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H18O4 |
| Molecular Weight | 286.32 g/mol |
| Exact Mass | 286.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 221696-69-1 |
| orb1297417 |
| WIA69669 |
| AKOS040760344 |
| CS-0960852 |
| H50892 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.9022 | 90.22% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.9480 | 94.80% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9320 | 93.20% |
| OATP1B3 inhibitior | + | 0.9709 | 97.09% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5099 | 50.99% |
| P-glycoprotein inhibitior | - | 0.6250 | 62.50% |
| P-glycoprotein substrate | - | 0.6895 | 68.95% |
| CYP3A4 substrate | - | 0.5061 | 50.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6710 | 67.10% |
| CYP3A4 inhibition | - | 0.6937 | 69.37% |
| CYP2C9 inhibition | - | 0.7428 | 74.28% |
| CYP2C19 inhibition | + | 0.9288 | 92.88% |
| CYP2D6 inhibition | - | 0.8163 | 81.63% |
| CYP1A2 inhibition | + | 0.8980 | 89.80% |
| CYP2C8 inhibition | + | 0.8327 | 83.27% |
| CYP inhibitory promiscuity | + | 0.5650 | 56.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7376 | 73.76% |
| Carcinogenicity (trinary) | Non-required | 0.7230 | 72.30% |
| Eye corrosion | - | 0.9609 | 96.09% |
| Eye irritation | + | 0.7467 | 74.67% |
| Skin irritation | - | 0.7859 | 78.59% |
| Skin corrosion | - | 0.9774 | 97.74% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5517 | 55.17% |
| Micronuclear | - | 0.6408 | 64.08% |
| Hepatotoxicity | - | 0.6466 | 64.66% |
| skin sensitisation | - | 0.9435 | 94.35% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6318 | 63.18% |
| Acute Oral Toxicity (c) | III | 0.6682 | 66.82% |
| Estrogen receptor binding | + | 0.7299 | 72.99% |
| Androgen receptor binding | + | 0.7888 | 78.88% |
| Thyroid receptor binding | + | 0.6210 | 62.10% |
| Glucocorticoid receptor binding | - | 0.4767 | 47.67% |
| Aromatase binding | + | 0.6102 | 61.02% |
| PPAR gamma | - | 0.4876 | 48.76% |
| Honey bee toxicity | - | 0.8944 | 89.44% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6555 | 65.55% |
| Fish aquatic toxicity | + | 0.8990 | 89.90% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.89% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.59% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.32% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.67% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.65% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.42% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.26% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.01% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.96% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.60% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.05% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.37% | 97.21% |
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