6-Hydroxy-2-(2-(4'-methoxyphenyl)ethyl)chromone
| Internal ID | 341e6352-2f58-4036-b8b6-22d62b29a71f |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 6-hydroxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one |
| SMILES (Canonical) | COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O |
| InChI | InChI=1S/C18H16O4/c1-21-14-6-2-12(3-7-14)4-8-15-11-17(20)16-10-13(19)5-9-18(16)22-15/h2-3,5-7,9-11,19H,4,8H2,1H3 |
| InChI Key | KFPBCTLQWWHERC-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H16O4 |
| Molecular Weight | 296.30 g/mol |
| Exact Mass | 296.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 125092-36-6 |
| 6-Hydroxy-2-(2-(4'-methoxyphenyl)ethyl)chromone |
| DTXSID80154636 |
| RefChem:104708 |
| DTXCID7077127 |
| 6-hydroxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one |
| 6-Hydroxy-2-(2-(4/'-methoxyphenyl)ethyl)chromone |
| CHEMBL4454964 |
| SCHEMBL28663455 |
| SCHEMBL30499855 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9822 | 98.22% |
| Caco-2 | - | 0.5460 | 54.60% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7067 | 70.67% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8545 | 85.45% |
| OATP1B3 inhibitior | + | 0.9894 | 98.94% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6473 | 64.73% |
| P-glycoprotein inhibitior | - | 0.5688 | 56.88% |
| P-glycoprotein substrate | - | 0.6263 | 62.63% |
| CYP3A4 substrate | + | 0.5483 | 54.83% |
| CYP2C9 substrate | - | 0.7877 | 78.77% |
| CYP2D6 substrate | - | 0.7674 | 76.74% |
| CYP3A4 inhibition | + | 0.6031 | 60.31% |
| CYP2C9 inhibition | - | 0.6513 | 65.13% |
| CYP2C19 inhibition | + | 0.7458 | 74.58% |
| CYP2D6 inhibition | - | 0.8520 | 85.20% |
| CYP1A2 inhibition | + | 0.9251 | 92.51% |
| CYP2C8 inhibition | + | 0.6054 | 60.54% |
| CYP inhibitory promiscuity | - | 0.5142 | 51.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5403 | 54.03% |
| Eye corrosion | - | 0.9305 | 93.05% |
| Eye irritation | - | 0.7781 | 77.81% |
| Skin irritation | - | 0.7205 | 72.05% |
| Skin corrosion | - | 0.9748 | 97.48% |
| Ames mutagenesis | - | 0.6078 | 60.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3592 | 35.92% |
| Micronuclear | + | 0.5059 | 50.59% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9246 | 92.46% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8685 | 86.85% |
| Acute Oral Toxicity (c) | III | 0.8021 | 80.21% |
| Estrogen receptor binding | + | 0.9319 | 93.19% |
| Androgen receptor binding | + | 0.9475 | 94.75% |
| Thyroid receptor binding | + | 0.6294 | 62.94% |
| Glucocorticoid receptor binding | + | 0.7876 | 78.76% |
| Aromatase binding | + | 0.8350 | 83.50% |
| PPAR gamma | + | 0.8440 | 84.40% |
| Honey bee toxicity | - | 0.8406 | 84.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.5915 | 59.15% |
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 | 99.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.05% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.78% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.37% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.53% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.79% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.69% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.03% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.75% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.48% | 86.92% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.02% | 95.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.41% | 93.99% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.90% | 96.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.83% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.49% | 93.31% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.09% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.06% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.50% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.29% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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