[(2R,3S,4S,5R,6S)-6-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | af9fcc3e-6916-4bcc-a67f-ec4460a4aed5 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-6-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | C1=CC(=CC=C1C=CC(=O)C2=C(C(=C(C=C2)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1/C=C/C(=O)C2=C(C(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)O)O)O |
| InChI | InChI=1S/C30H28O12/c31-18-7-1-16(2-8-18)5-12-21(33)20-11-13-22(26(36)25(20)35)41-30-29(39)28(38)27(37)23(42-30)15-40-24(34)14-6-17-3-9-19(32)10-4-17/h1-14,23,27-32,35-39H,15H2/b12-5+,14-6+/t23-,27-,28+,29-,30-/m1/s1 |
| InChI Key | MXLIDYXKRCYRPL-SVQBVAIGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H28O12 |
| Molecular Weight | 580.50 g/mol |
| Exact Mass | 580.15807632 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 2.80 |
| [(2R,3S,4S,5R,6S)-6-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
![2D Structure of [(2R,3S,4S,5R,6S)-6-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2e6d36c0-85d4-11ee-af7a-8b9d9d07d8e0.jpg "2D Structure of [(2R,3S,4S,5R,6S)-6-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4,5-trihydroxyoxan-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 |
|---|---|---|---|---|
| CHEMBL3194 | P02766 | Transthyretin | 96.27% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.26% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.52% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.88% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.74% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.44% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.07% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.58% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.00% | 91.49% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.55% | 89.62% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.25% | 89.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.14% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.93% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.30% | 95.56% |
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 | 10460858 |
| LOTUS | LTS0029943 |
| wikiData | Q105174299 |