1-(3,4-dihydroxyphenyl)-2-[(2R,3R,4R,5R,6R)-5-[(E,1S)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-enoxy]-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethanone
| Internal ID | 7299acd3-8712-4871-944f-6a721ae2bc85 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(3,4-dihydroxyphenyl)-2-[(2R,3R,4R,5R,6R)-5-[(E,1S)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-enoxy]-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethanone |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(C=CC3=CC(=C(C=C3)O)O)O)CO)OCC(=O)C4=CC(=C(C=C4)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@@H](/C=C/C3=CC(=C(C=C3)O)O)O)CO)OCC(=O)C4=CC(=C(C=C4)O)O)O)O)O)O |
| InChI | InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,20-34,36-40H,10-11H2,1H3/b7-3+/t12-,20+,21-,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 |
| InChI Key | XQOFLJIPXATBEG-YAPYWCDISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O16 |
| Molecular Weight | 640.60 g/mol |
| Exact Mass | 640.20033506 g/mol |
| Topological Polar Surface Area (TPSA) | 266.00 Ų |
| XlogP | -1.60 |
| There are no found synonyms. |
![2D Structure of 1-(3,4-dihydroxyphenyl)-2-[(2R,3R,4R,5R,6R)-5-[(E,1S)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-enoxy]-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethanone](https://plantaedb.com/storage/docs/compounds/2023/11/329eb730-8448-11ee-aa60-4304201ccec9.jpg "2D Structure of 1-(3,4-dihydroxyphenyl)-2-[(2R,3R,4R,5R,6R)-5-[(E,1S)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-enoxy]-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethanone")
| 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 | 99.77% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.69% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.48% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.27% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.65% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.39% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 93.38% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.96% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.51% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.97% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.10% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.35% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.89% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.53% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.53% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.47% | 95.89% |
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.
| Olea europaea |
| PubChem | 163194650 |
| LOTUS | LTS0056756 |
| wikiData | Q105339928 |