5,7,3',4'-Tetrahydroxyflavone-3-yl 2-O-(3,5-dimethoxy-4-hydroxy-trans-cinnamoyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside
| Internal ID | a1e6d9c6-66b5-4db8-877b-0c8a8eea6b42 |
| 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,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| 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=CC6=CC(=C(C(=C6)OC)O)OC)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=C/C6=CC(=C(C(=C6)OC)O)OC)O)O)O)O)O |
| InChI | InChI=1S/C38H40O20/c1-14-27(44)31(48)33(50)37(54-14)53-13-24-29(46)32(49)36(57-25(43)7-4-15-8-22(51-2)28(45)23(9-15)52-3)38(56-24)58-35-30(47)26-20(42)11-17(39)12-21(26)55-34(35)16-5-6-18(40)19(41)10-16/h4-12,14,24,27,29,31-33,36-42,44-46,48-50H,13H2,1-3H3/b7-4+/t14-,24+,27-,29+,31+,32-,33+,36+,37+,38-/m0/s1 |
| InChI Key | KGVQMZGXHDHMNS-VXSNNXCASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H40O20 |
| Molecular Weight | 816.70 g/mol |
| Exact Mass | 816.21129366 g/mol |
| Topological Polar Surface Area (TPSA) | 310.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
| 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 | 99.85% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 99.23% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.49% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.10% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.09% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 95.79% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.39% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.97% | 95.56% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 93.36% | 80.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.98% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.22% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.15% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.31% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.69% | 85.14% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.46% | 97.36% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.09% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.82% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.08% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.03% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.28% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.02% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.01% | 85.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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