[4,5-Diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
| Internal ID | d1d1acfa-cad7-4912-bd7c-b517056b921b |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [4,5-diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-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)O)O)O)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | 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)O)O)O)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C33H36O19/c1-11-27(47-12(2)34)30(48-13(3)35)31(49-14(4)36)33(46-11)45-10-21-23(41)25(43)26(44)32(51-21)52-29-24(42)22-19(40)8-16(37)9-20(22)50-28(29)15-5-6-17(38)18(39)7-15/h5-9,11,21,23,25-27,30-33,37-41,43-44H,10H2,1-4H3 |
| InChI Key | YAKTXSHIHZXYIW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H36O19 |
| Molecular Weight | 736.60 g/mol |
| Exact Mass | 736.18507891 g/mol |
| Topological Polar Surface Area (TPSA) | 284.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of [4,5-Diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/343a9490-85d8-11ee-bcff-e3fb19b27c3d.jpg "2D Structure of [4,5-Diacetyloxy-6-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-methyloxan-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 | 99.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.28% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.16% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.19% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.16% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.94% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.66% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.60% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.28% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.28% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.73% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.38% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.94% | 94.80% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.88% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.21% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.60% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.68% | 90.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.52% | 95.78% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.95% | 94.42% |
| CHEMBL3194 | P02766 | Transthyretin | 80.22% | 90.71% |
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.
| Schenkia spicata |
| PubChem | 162966683 |
| LOTUS | LTS0144087 |
| wikiData | Q105345440 |