[(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | 0c5f6919-0a62-4c12-9520-687df051c697 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides |
| IUPAC Name | [(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O |
| InChI | InChI=1S/C30H26O14/c31-15-5-3-14(4-6-15)28-29(25(38)23-19(35)10-16(32)11-20(23)42-28)44-30-27(40)26(39)24(37)21(43-30)12-41-22(36)8-2-13-1-7-17(33)18(34)9-13/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-2+/t21-,24+,26-,27+,30-/m0/s1 |
| InChI Key | GZORMMCZSCNNCI-SBDFQORJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H26O14 |
| Molecular Weight | 610.50 g/mol |
| Exact Mass | 610.13225550 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/b1dee4a0-8535-11ee-91e7-43905da2e6fe.jpg "2D Structure of [(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.75% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.25% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.63% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 97.55% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.96% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 96.63% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.91% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.76% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.83% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.67% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.25% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.04% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.68% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.45% | 95.78% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.79% | 80.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.51% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.21% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.47% | 95.50% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.70% | 96.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.57% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.43% | 91.71% |
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.
| Pteridium aquilinum |
| PubChem | 162940723 |
| LOTUS | LTS0045546 |
| wikiData | Q105024490 |