6-[4-hydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one
| Internal ID | 082117b4-ba1a-460a-a8af-9622a694258d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 6-[4-hydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-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)O[C@H]3[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+/m0/s1 |
| InChI Key | KFJNVVJUICKJEQ-NUBKLNGGSA-N |
| Popularity | 1 reference 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 |
| There are no found synonyms. |
![2D Structure of 6-[4-hydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/a269ec40-85e4-11ee-86d3-4d40b8429010.jpg "2D Structure of 6-[4-hydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Aloe castellorum |
| PubChem | 124578088 |
| LOTUS | LTS0098919 |
| wikiData | Q105140419 |