2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | 3971952f-2efe-42ab-b944-416ddde48524 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O |
| SMILES (Isomeric) | COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O |
| InChI | InChI=1S/C22H22O13/c1-32-20-10(26)5-11-13(15(20)28)16(29)21(19(33-11)7-2-3-8(24)9(25)4-7)35-22-18(31)17(30)14(27)12(6-23)34-22/h2-5,12,14,17-18,22-28,30-31H,6H2,1H3 |
| InChI Key | AFBZFRQNKMLRPU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O13 |
| Molecular Weight | 494.40 g/mol |
| Exact Mass | 494.10604075 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.53 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/77e68a50-871d-11ee-9b95-ef0803becbc6.jpg "2D Structure of 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4855 | 48.55% |
| Caco-2 | - | 0.8631 | 86.31% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6190 | 61.90% |
| OATP2B1 inhibitior | + | 0.5863 | 58.63% |
| OATP1B1 inhibitior | + | 0.9212 | 92.12% |
| OATP1B3 inhibitior | + | 0.9740 | 97.40% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6050 | 60.50% |
| P-glycoprotein inhibitior | - | 0.6171 | 61.71% |
| P-glycoprotein substrate | - | 0.7565 | 75.65% |
| CYP3A4 substrate | + | 0.6207 | 62.07% |
| CYP2C9 substrate | - | 0.8415 | 84.15% |
| CYP2D6 substrate | - | 0.8515 | 85.15% |
| CYP3A4 inhibition | - | 0.9108 | 91.08% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9173 | 91.73% |
| CYP2D6 inhibition | - | 0.9514 | 95.14% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | + | 0.7608 | 76.08% |
| CYP inhibitory promiscuity | - | 0.7292 | 72.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6890 | 68.90% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8251 | 82.51% |
| Skin irritation | - | 0.8153 | 81.53% |
| Skin corrosion | - | 0.9600 | 96.00% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6633 | 66.33% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9373 | 93.73% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9325 | 93.25% |
| Acute Oral Toxicity (c) | III | 0.6624 | 66.24% |
| Estrogen receptor binding | + | 0.8012 | 80.12% |
| Androgen receptor binding | + | 0.6850 | 68.50% |
| Thyroid receptor binding | - | 0.5143 | 51.43% |
| Glucocorticoid receptor binding | + | 0.7710 | 77.10% |
| Aromatase binding | + | 0.5541 | 55.41% |
| PPAR gamma | + | 0.6739 | 67.39% |
| Honey bee toxicity | - | 0.7599 | 75.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7079 | 70.79% |
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 | 99.73% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.02% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.93% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.26% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.25% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.86% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.99% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.11% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.31% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.59% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.30% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.01% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.48% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.01% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.50% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.20% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14134315 |
| LOTUS | LTS0010167 |
| wikiData | Q104397746 |