Kaempferol 3-rutinoside-7-glucoside
| Internal ID | a60d94ba-0229-4609-a9d5-1a4a65f1ebac |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O |
| InChI | InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(49-32-27(45)24(42)20(38)16(8-34)51-32)7-15(18)50-29(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10?,16?,17?,19-,20+,21+,23-,24-,25?,26?,27?,28?,31+,32+,33-/m0/s1 |
| InChI Key | SCEPATPTKMFDSR-COWNRWFKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H40O20 |
| Molecular Weight | 756.70 g/mol |
| Exact Mass | 756.21129366 g/mol |
| Topological Polar Surface Area (TPSA) | 324.00 Ų |
| XlogP | -2.70 |
| LMPK12111767 |
| 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 | 99.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.74% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.50% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.01% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.16% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.39% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.69% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.23% | 99.15% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.70% | 95.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.43% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.38% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.21% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.84% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.31% | 85.14% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.22% | 98.35% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.93% | 95.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.86% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.98% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.30% | 97.36% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.89% | 94.80% |
| CHEMBL3194 | P02766 | Transthyretin | 80.55% | 90.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.03% | 95.83% |
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.
| Allium neapolitanum |
| Crocus minimus |
| Dendrobium bigibbum |
| Physalis peruviana |
| PubChem | 44258839 |
| LOTUS | LTS0153400 |
| wikiData | Q105250063 |