1-(4-Hydroxy-2-methoxyphenyl)-3-phenylprop-2-en-1-one
| Internal ID | 71f34692-2036-4b8c-855c-961e3dab3088 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Cinnamylphenols |
| IUPAC Name | 1-(4-hydroxy-2-methoxyphenyl)-3-phenylprop-2-en-1-one |
| SMILES (Canonical) | COC1=C(C=CC(=C1)O)C(=O)C=CC2=CC=CC=C2 |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)O)C(=O)C=CC2=CC=CC=C2 |
| InChI | InChI=1S/C16H14O3/c1-19-16-11-13(17)8-9-14(16)15(18)10-7-12-5-3-2-4-6-12/h2-11,17H,1H3 |
| InChI Key | VLEOOBKBMSIDKF-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H14O3 |
| Molecular Weight | 254.28 g/mol |
| Exact Mass | 254.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 1-(4-Hydroxy-2-methoxyphenyl)-3-phenylprop-2-en-1-one |
| DTXSID70851228 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6950 | 69.50% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.9036 | 90.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9165 | 91.65% |
| OATP1B3 inhibitior | + | 0.9916 | 99.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5832 | 58.32% |
| P-glycoprotein inhibitior | - | 0.7214 | 72.14% |
| P-glycoprotein substrate | - | 0.9019 | 90.19% |
| CYP3A4 substrate | - | 0.5885 | 58.85% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7972 | 79.72% |
| CYP3A4 inhibition | - | 0.8273 | 82.73% |
| CYP2C9 inhibition | - | 0.8209 | 82.09% |
| CYP2C19 inhibition | + | 0.9257 | 92.57% |
| CYP2D6 inhibition | - | 0.9289 | 92.89% |
| CYP1A2 inhibition | + | 0.9224 | 92.24% |
| CYP2C8 inhibition | + | 0.8611 | 86.11% |
| CYP inhibitory promiscuity | + | 0.7265 | 72.65% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.6760 | 67.60% |
| Carcinogenicity (trinary) | Non-required | 0.5567 | 55.67% |
| Eye corrosion | - | 0.9084 | 90.84% |
| Eye irritation | + | 0.9642 | 96.42% |
| Skin irritation | + | 0.5811 | 58.11% |
| Skin corrosion | - | 0.9737 | 97.37% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5398 | 53.98% |
| Micronuclear | + | 0.5882 | 58.82% |
| Hepatotoxicity | - | 0.6342 | 63.42% |
| skin sensitisation | - | 0.8478 | 84.78% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4517 | 45.17% |
| Acute Oral Toxicity (c) | IV | 0.5839 | 58.39% |
| Estrogen receptor binding | + | 0.9251 | 92.51% |
| Androgen receptor binding | + | 0.9096 | 90.96% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7603 | 76.03% |
| Aromatase binding | + | 0.8512 | 85.12% |
| PPAR gamma | + | 0.6791 | 67.91% |
| Honey bee toxicity | - | 0.9172 | 91.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 0.9818 | 98.18% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.00% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.72% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.92% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.59% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.22% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.92% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.23% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.21% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.94% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 87.08% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.37% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.95% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.51% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71442332 |
| NPASS | NPC86371 |
| LOTUS | LTS0056270 |
| wikiData | Q82844713 |