[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Internal ID | dfeaaf02-b855-401d-8e97-27f6647af75f |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides |
IUPAC Name | [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O |
SMILES (Isomeric) | C1=CC(=CC=C1/C=C/C(=O)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)O)O)O)O |
InChI | InChI=1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-3+/t21-,24+,26+,27-,30+/m1/s1 |
InChI Key | NBAZENYUDPJQIH-GJWMGVFBSA-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 [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 2D Structure of [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2e2bdc30-84df-11ee-9e76-4f137472c6fb.jpg)
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 | 99.64% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.54% | 89.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 97.89% | 91.49% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.07% | 86.33% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.79% | 95.64% |
CHEMBL3194 | P02766 | Transthyretin | 96.48% | 90.71% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.33% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 91.89% | 98.95% |
CHEMBL3401 | O75469 | Pregnane X receptor | 89.43% | 94.73% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.46% | 99.15% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.21% | 96.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.04% | 94.45% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 87.91% | 80.78% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.81% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.68% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.64% | 97.09% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.37% | 95.78% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.75% | 90.71% |
CHEMBL1900 | P15121 | Aldose reductase | 81.68% | 92.38% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.36% | 95.50% |
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.
Vaccinium macrocarpon |
PubChem | 11520051 |
LOTUS | LTS0134585 |
wikiData | Q105176687 |