(3S)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-5-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid
| Internal ID | f05baa76-8e57-47c0-baa8-6e19e771f42b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (3S)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-5-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H46O20/c1-37(14-25(42)43,57-36-32(50)30(48)34(24(17-39)54-36)55-26(44)10-7-18-5-8-20(40)9-6-18)15-27(45)52-11-3-4-19-12-21(41)33(22(13-19)51-2)56-35-31(49)29(47)28(46)23(16-38)53-35/h3-10,12-13,23-24,28-32,34-36,38-41,46-50H,11,14-17H2,1-2H3,(H,42,43)/b4-3+,10-7-/t23-,24-,28-,29+,30-,31-,32-,34-,35+,36+,37+/m1/s1 |
| InChI Key | WEAINGHWXNJUEY-RRALAPQUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H46O20 |
| Molecular Weight | 810.70 g/mol |
| Exact Mass | 810.25824385 g/mol |
| Topological Polar Surface Area (TPSA) | 318.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of (3S)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-5-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6db0f770-8716-11ee-bc3b-2381000b890d.jpg "2D Structure of (3S)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-5-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid")
| 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 | 98.95% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.87% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.20% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.49% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.22% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.98% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.70% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 93.23% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.98% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.69% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.67% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.04% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.05% | 99.15% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.09% | 96.90% |
| CHEMBL1921 | P47901 | Vasopressin V1b receptor | 80.47% | 92.50% |
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.
| Campanula barbata |
| PubChem | 163185816 |
| LOTUS | LTS0123495 |
| wikiData | Q105302820 |