3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
| Internal ID | ab238df7-c986-4a5d-8936-f2dbcaf5a327 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| SMILES (Canonical) | CC(C1C(C(C(O1)OC2C(OC(C(C2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1[C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O |
| InChI | InChI=1S/C27H30O16/c1-8(29)22-18(35)20(37)27(41-22)42-24-15(7-28)40-26(21(38)19(24)36)43-25-17(34)16-13(33)5-10(30)6-14(16)39-23(25)9-2-3-11(31)12(32)4-9/h2-6,8,15,18-22,24,26-33,35-38H,7H2,1H3/t8-,15+,18-,19+,20+,21+,22-,24+,26-,27-/m0/s1 |
| InChI Key | CRZOWNNUHRACST-ITMWULIGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H30O16 |
| Molecular Weight | 610.50 g/mol |
| Exact Mass | 610.15338487 g/mol |
| Topological Polar Surface Area (TPSA) | 266.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of 3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/597e8000-85bd-11ee-92ac-a54069ca9cba.jpg "2D Structure of 3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one")
| 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% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.74% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.97% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.90% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.66% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.22% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.40% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.79% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.47% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.42% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.37% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.59% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.98% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.15% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.66% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.52% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.16% | 95.71% |
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.
| Rosa multiflora |
| PubChem | 163189675 |
| LOTUS | LTS0170404 |
| wikiData | Q104969028 |