5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one
| Internal ID | f04a1015-a369-4d79-be56-2b8e3ebc8de6 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | 5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one |
| SMILES (Canonical) | COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| InChI | InChI=1S/C22H22O11/c1-30-10-5-12(25)18-13(26)7-14(31-16(18)6-10)9-2-3-11(24)15(4-9)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 |
| InChI Key | VPICLFKCJJTYGG-MIUGBVLSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O11 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 462.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.06 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/07/56d717d0-25ee-11ee-b29c-b34eebf283b1.jpg "2D Structure of 5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4855 | 48.55% |
| Caco-2 | - | 0.8859 | 88.59% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6190 | 61.90% |
| OATP2B1 inhibitior | + | 0.5862 | 58.62% |
| OATP1B1 inhibitior | + | 0.9161 | 91.61% |
| OATP1B3 inhibitior | + | 0.9740 | 97.40% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6299 | 62.99% |
| P-glycoprotein inhibitior | - | 0.5658 | 56.58% |
| P-glycoprotein substrate | - | 0.7204 | 72.04% |
| CYP3A4 substrate | + | 0.5645 | 56.45% |
| CYP2C9 substrate | - | 0.8485 | 84.85% |
| CYP2D6 substrate | - | 0.8501 | 85.01% |
| 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 | + | 0.6787 | 67.87% |
| CYP inhibitory promiscuity | - | 0.7292 | 72.92% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6890 | 68.90% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8884 | 88.84% |
| Skin irritation | - | 0.8153 | 81.53% |
| Skin corrosion | - | 0.9600 | 96.00% |
| Ames mutagenesis | + | 0.5672 | 56.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5579 | 55.79% |
| Micronuclear | + | 0.6633 | 66.33% |
| Hepatotoxicity | - | 0.9375 | 93.75% |
| skin sensitisation | - | 0.9373 | 93.73% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8022 | 80.22% |
| Acute Oral Toxicity (c) | III | 0.6624 | 66.24% |
| Estrogen receptor binding | + | 0.8470 | 84.70% |
| Androgen receptor binding | + | 0.6899 | 68.99% |
| Thyroid receptor binding | + | 0.5457 | 54.57% |
| Glucocorticoid receptor binding | + | 0.6522 | 65.22% |
| Aromatase binding | + | 0.5536 | 55.36% |
| PPAR gamma | + | 0.7544 | 75.44% |
| Honey bee toxicity | - | 0.7718 | 77.18% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6849 | 68.49% |
| 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 | 99.11% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.98% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.80% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.24% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.57% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.07% | 89.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.98% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.64% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.64% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.44% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.52% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.32% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 87.34% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.29% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.29% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.94% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.18% | 94.45% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.48% | 95.78% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.72% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.00% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.55% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.47% | 90.00% |
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