[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Internal ID | 5430ed3f-309d-4d36-9d6b-93db9d28f1fd |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | [(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C4=C(C(=C3)O)C(=O)C=C(O4)C5=CC(=C(C=C5)OC)O)O)COC(=O)C)O)O)O)O)O |
SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C4=C(C(=C3)O)C(=O)C=C(O4)C5=CC(=C(C=C5)OC)O)O)COC(=O)C)O)O)O)O)O |
InChI | InChI=1S/C32H36O19/c1-11(33)45-9-20-23(38)26(41)28(43)31(49-20)51-30-27(42)24(39)21(10-46-12(2)34)50-32(30)48-19-8-16(37)22-15(36)7-18(47-29(22)25(19)40)13-4-5-17(44-3)14(35)6-13/h4-8,20-21,23-24,26-28,30-32,35,37-43H,9-10H2,1-3H3/t20-,21-,23-,24-,26-,27+,28-,30-,31+,32-/m1/s1 |
InChI Key | ZXQCHXLLIKMUTB-NYAUITRKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H36O19 |
Molecular Weight | 724.60 g/mol |
Exact Mass | 724.18507891 g/mol |
Topological Polar Surface Area (TPSA) | 287.00 Ų |
XlogP | -1.10 |
There are no found synonyms. |
![2D Structure of [(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 2D Structure of [(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7b098ec0-8570-11ee-a362-9de61447d260.jpg)
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 | 98.89% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.92% | 85.14% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.56% | 94.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.70% | 89.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 96.21% | 91.49% |
CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.40% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.32% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.39% | 99.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.27% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.72% | 95.89% |
CHEMBL3194 | P02766 | Transthyretin | 86.40% | 90.71% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.71% | 94.73% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.93% | 95.56% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.79% | 86.92% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.37% | 95.64% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.13% | 95.78% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.90% | 92.50% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.65% | 99.15% |
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.
Sideritis brevibracteata |
Stachys anisochila |
PubChem | 162843114 |
LOTUS | LTS0120876 |
wikiData | Q105385701 |