2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | 5f0970c6-ff12-4f46-8e9e-9905851e87d4 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)16-9-15(24)14-7-6-13(8-17(14)30-16)29-22-21(27)20(26)19(25)18(10-23)31-22/h2-9,18-23,25-27H,10H2,1H3/t18-,19-,20+,21-,22-/m1/s1 |
| InChI Key | GWOKWCRSUJQOMD-QMCAAQAGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O9 |
| Molecular Weight | 430.40 g/mol |
| Exact Mass | 430.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.65 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/07/2-4-methoxyphenyl-7-2s3r4s5s6r-345-trihydroxy-6-hydroxymethyloxan-2-yloxychromen-4-one.jpg "2D Structure of 2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5260 | 52.60% |
| Caco-2 | - | 0.8429 | 84.29% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6557 | 65.57% |
| OATP2B1 inhibitior | - | 0.5550 | 55.50% |
| OATP1B1 inhibitior | + | 0.9163 | 91.63% |
| OATP1B3 inhibitior | + | 0.9769 | 97.69% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7381 | 73.81% |
| P-glycoprotein inhibitior | - | 0.5803 | 58.03% |
| P-glycoprotein substrate | - | 0.8218 | 82.18% |
| CYP3A4 substrate | + | 0.5875 | 58.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8291 | 82.91% |
| CYP3A4 inhibition | - | 0.9163 | 91.63% |
| CYP2C9 inhibition | - | 0.9190 | 91.90% |
| CYP2C19 inhibition | - | 0.9328 | 93.28% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.9244 | 92.44% |
| CYP2C8 inhibition | + | 0.4746 | 47.46% |
| CYP inhibitory promiscuity | - | 0.7508 | 75.08% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6401 | 64.01% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9068 | 90.68% |
| Skin irritation | - | 0.8212 | 82.12% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6615 | 66.15% |
| Micronuclear | + | 0.6333 | 63.33% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.9413 | 94.13% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8609 | 86.09% |
| Acute Oral Toxicity (c) | III | 0.7074 | 70.74% |
| Estrogen receptor binding | + | 0.8002 | 80.02% |
| Androgen receptor binding | + | 0.8024 | 80.24% |
| Thyroid receptor binding | + | 0.5259 | 52.59% |
| Glucocorticoid receptor binding | + | 0.6480 | 64.80% |
| Aromatase binding | + | 0.6192 | 61.92% |
| PPAR gamma | + | 0.7589 | 75.89% |
| Honey bee toxicity | - | 0.8173 | 81.73% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.6483 | 64.83% |
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 | 99.11% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.62% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.27% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.97% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.94% | 86.92% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.28% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.25% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.19% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.80% | 83.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.01% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.36% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.03% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.61% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.43% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.18% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.89% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.66% | 96.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.19% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.64% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.47% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.54% | 96.21% |
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