6-[4-hydroxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one
| Internal ID | 1b80add2-e0e5-4b65-a494-909560ff28e3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 6-[4-hydroxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one |
| SMILES (Canonical) | CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| InChI | InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19?/m1/s1 |
| InChI Key | KFJNVVJUICKJEQ-AUSUGGJXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O10 |
| Molecular Weight | 410.40 g/mol |
| Exact Mass | 410.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.49 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-[4-hydroxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/07/0c494bd0-24bb-11ee-bb38-756865dfe32e.jpg "2D Structure of 6-[4-hydroxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7240 | 72.40% |
| Caco-2 | - | 0.7992 | 79.92% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7199 | 71.99% |
| OATP2B1 inhibitior | - | 0.5606 | 56.06% |
| OATP1B1 inhibitior | + | 0.8963 | 89.63% |
| OATP1B3 inhibitior | + | 0.9562 | 95.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7474 | 74.74% |
| P-glycoprotein inhibitior | - | 0.8250 | 82.50% |
| P-glycoprotein substrate | - | 0.8451 | 84.51% |
| CYP3A4 substrate | + | 0.5752 | 57.52% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.8621 | 86.21% |
| CYP3A4 inhibition | - | 0.8817 | 88.17% |
| CYP2C9 inhibition | - | 0.9082 | 90.82% |
| CYP2C19 inhibition | - | 0.9252 | 92.52% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.9421 | 94.21% |
| CYP2C8 inhibition | + | 0.4720 | 47.20% |
| CYP inhibitory promiscuity | - | 0.6841 | 68.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7474 | 74.74% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9293 | 92.93% |
| Skin irritation | - | 0.8516 | 85.16% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4078 | 40.78% |
| Micronuclear | + | 0.6133 | 61.33% |
| Hepatotoxicity | - | 0.7071 | 70.71% |
| skin sensitisation | - | 0.9287 | 92.87% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5405 | 54.05% |
| Acute Oral Toxicity (c) | III | 0.7588 | 75.88% |
| Estrogen receptor binding | + | 0.5497 | 54.97% |
| Androgen receptor binding | + | 0.6635 | 66.35% |
| Thyroid receptor binding | - | 0.5476 | 54.76% |
| Glucocorticoid receptor binding | + | 0.6719 | 67.19% |
| Aromatase binding | + | 0.5455 | 54.55% |
| PPAR gamma | + | 0.6239 | 62.39% |
| Honey bee toxicity | - | 0.7877 | 78.77% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7231 | 72.31% |
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 | 99.17% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.73% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.24% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.33% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.03% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.82% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.00% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.01% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.64% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.58% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.95% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.31% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.50% | 97.36% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.46% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.11% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.74% | 96.09% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.12% | 93.18% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.75% | 91.07% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.74% | 93.65% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.37% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.31% | 99.23% |