5,8-Dihydroxy-2-(2-(4-methoxyphenyl)ethyl)chromone
| Internal ID | 04a33b8d-5c59-4263-a04a-8b07986edca1 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 5,8-dihydroxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one |
| SMILES (Canonical) | COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(C=CC(=C3O2)O)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(C=CC(=C3O2)O)O |
| InChI | InChI=1S/C18H16O5/c1-22-12-5-2-11(3-6-12)4-7-13-10-16(21)17-14(19)8-9-15(20)18(17)23-13/h2-3,5-6,8-10,19-20H,4,7H2,1H3 |
| InChI Key | PCLFEHAPITXKJL-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C18H16O5 |
| Molecular Weight | 312.30 g/mol |
| Exact Mass | 312.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| DPMC |
| 5,8-Dihydroxy-2-(2-(4-methoxyphenyl)ethyl)chromone |
| DTXSID30156004 |
| RefChem:101435 |
| DTXCID6078495 |
| 5,8-Dihydroxy-2-(4-methoxyphenethyl)-4H-chromen-4-one |
| 5,8-dihydroxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one |
| 5,8-dihydroxy-2-[2-(4-methoxyphenyl)ethyl]-4H-chromen-4-one |
| SCHEMBL16983578 |
| 5,8-Dihydroxy-2-(2-(4-methoxyphenyl)ethyl)-4H-1-benzopyran-4-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9521 | 95.21% |
| Caco-2 | + | 0.5619 | 56.19% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7331 | 73.31% |
| OATP2B1 inhibitior | - | 0.5719 | 57.19% |
| OATP1B1 inhibitior | + | 0.9141 | 91.41% |
| OATP1B3 inhibitior | + | 0.9716 | 97.16% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6001 | 60.01% |
| P-glycoprotein inhibitior | - | 0.5518 | 55.18% |
| P-glycoprotein substrate | - | 0.8002 | 80.02% |
| CYP3A4 substrate | + | 0.5101 | 51.01% |
| CYP2C9 substrate | - | 0.5831 | 58.31% |
| CYP2D6 substrate | - | 0.7906 | 79.06% |
| CYP3A4 inhibition | - | 0.5958 | 59.58% |
| CYP2C9 inhibition | - | 0.6320 | 63.20% |
| CYP2C19 inhibition | + | 0.6525 | 65.25% |
| CYP2D6 inhibition | - | 0.7804 | 78.04% |
| CYP1A2 inhibition | + | 0.8679 | 86.79% |
| CYP2C8 inhibition | + | 0.4727 | 47.27% |
| CYP inhibitory promiscuity | + | 0.5426 | 54.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5416 | 54.16% |
| Eye corrosion | - | 0.9500 | 95.00% |
| Eye irritation | - | 0.5744 | 57.44% |
| Skin irritation | - | 0.7370 | 73.70% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | + | 0.7336 | 73.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6124 | 61.24% |
| Micronuclear | - | 0.5082 | 50.82% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9006 | 90.06% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7453 | 74.53% |
| Acute Oral Toxicity (c) | III | 0.8470 | 84.70% |
| Estrogen receptor binding | + | 0.9344 | 93.44% |
| Androgen receptor binding | + | 0.9278 | 92.78% |
| Thyroid receptor binding | + | 0.6685 | 66.85% |
| Glucocorticoid receptor binding | + | 0.7771 | 77.71% |
| Aromatase binding | + | 0.8570 | 85.70% |
| PPAR gamma | + | 0.8591 | 85.91% |
| Honey bee toxicity | - | 0.8414 | 84.14% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.6402 | 64.02% |
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 | 98.76% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.31% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.40% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.33% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.99% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.33% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.10% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.84% | 96.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.45% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.31% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.27% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.65% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.56% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.28% | 95.50% |
| CHEMBL240 | Q12809 | HERG | 86.67% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.20% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.29% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 81.42% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.21% | 92.62% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.33% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.02% | 96.09% |
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