[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate
| Internal ID | dc094042-6745-4ea0-9ea0-fe918f20c96a |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C)O)O)O)O)O |
| InChI | InChI=1S/C29H32O17/c1-9-19(35)22(38)24(40)28(42-9)41-8-17-20(36)23(39)27(43-10(2)30)29(45-17)46-26-21(37)18-15(34)6-12(31)7-16(18)44-25(26)11-3-4-13(32)14(33)5-11/h3-7,9,17,19-20,22-24,27-29,31-36,38-40H,8H2,1-2H3/t9-,17+,19-,20+,22+,23-,24-,27+,28+,29-/m0/s1 |
| InChI Key | OTLZRRUHHNDQIU-VYSNIOHCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H32O17 |
| Molecular Weight | 652.60 g/mol |
| Exact Mass | 652.16394955 g/mol |
| Topological Polar Surface Area (TPSA) | 272.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/69fcae40-83fb-11ee-968f-fd7afff5d1df.jpg "2D Structure of [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate")
| 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 | 99.67% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.14% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.27% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.85% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.94% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.29% | 95.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.83% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.41% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.70% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.73% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.90% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.81% | 94.80% |
| CHEMBL3194 | P02766 | Transthyretin | 84.65% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.76% | 90.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.57% | 80.78% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.51% | 95.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.46% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.67% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.56% | 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.
| Prunus mume |
| PubChem | 163093500 |
| LOTUS | LTS0194557 |
| wikiData | Q105199688 |