(5R)-5-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]pyrrolidin-2-one
| Internal ID | 538938f1-0096-4496-92fb-fcd9724cb1c6 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | (5R)-5-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]pyrrolidin-2-one |
| SMILES (Canonical) | C1CC(=O)NC1C2=C(C=C(C3=C2OC(C(C3)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O |
| SMILES (Isomeric) | C1CC(=O)N[C@H]1C2=C(C=C(C3=C2O[C@@H]([C@H](C3)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O |
| InChI | InChI=1S/C25H29NO12/c27-8-17-20(33)21(34)22(35)25(37-17)36-16-6-10-13(29)7-15(31)19(11-2-4-18(32)26-11)24(10)38-23(16)9-1-3-12(28)14(30)5-9/h1,3,5,7,11,16-17,20-23,25,27-31,33-35H,2,4,6,8H2,(H,26,32)/t11-,16+,17-,20+,21+,22-,23-,25-/m1/s1 |
| InChI Key | CJKRQCZVORIZCO-VEMGIPQGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H29NO12 |
| Molecular Weight | 535.50 g/mol |
| Exact Mass | 535.16897536 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of (5R)-5-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]pyrrolidin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/2a695ee0-860a-11ee-a80b-f71746a77ba6.jpg "2D Structure of (5R)-5-[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-8-yl]pyrrolidin-2-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 | 99.76% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.63% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.96% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.42% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.42% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.40% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.56% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.24% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.72% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.17% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.83% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.47% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.62% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.35% | 93.40% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.29% | 97.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.22% | 92.94% |
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.
| Davallia bullata |
| PubChem | 162916034 |
| LOTUS | LTS0076852 |
| wikiData | Q104961306 |