[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-5-hydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | b7239a2f-99b2-4246-a9b4-8b32eaa3eac3 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-5-hydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC(=O)OC1C(OC(C(C1OC(=O)C)O)OC2=C(C(=C(C=C2)C(=O)C=CC3=CC(=C(C=C3)O)O)O)O)COC(=O)C=CC4=CC=C(C=C4)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)O)OC2=C(C(=C(C=C2)C(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)COC(=O)/C=C/C4=CC=C(C=C4)O |
| InChI | InChI=1S/C34H32O15/c1-17(35)46-32-27(16-45-28(41)14-7-19-3-8-21(37)9-4-19)49-34(31(44)33(32)47-18(2)36)48-26-13-10-22(29(42)30(26)43)23(38)11-5-20-6-12-24(39)25(40)15-20/h3-15,27,31-34,37,39-40,42-44H,16H2,1-2H3/b11-5+,14-7+/t27-,31-,32-,33-,34-/m1/s1 |
| InChI Key | UJYBDMFSYTYAFJ-BJBBKTBSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H32O15 |
| Molecular Weight | 680.60 g/mol |
| Exact Mass | 680.17412031 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-5-hydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/8ce878d0-8414-11ee-a491-4713fc49f447.jpg "2D Structure of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-5-hydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.29% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.14% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.56% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 97.27% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.55% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.16% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.37% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.16% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.96% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.45% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.30% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.97% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.75% | 95.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.27% | 82.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.00% | 89.67% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.49% | 83.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.94% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.90% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.62% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.61% | 95.78% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.40% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.52% | 97.09% |
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.
| Bidens pilosa |
| PubChem | 102277007 |
| LOTUS | LTS0121162 |
| wikiData | Q105274283 |