Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside
| Internal ID | 8b557059-6085-4ebe-97d1-4a6bd74837a2 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides |
| IUPAC Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/p+1/t11-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 |
| InChI Key | YTMOEUVNNYCFEO-WYHZMSGGSA-O |
| Popularity | 2 references in papers |
| Molecular Formula | C33H41O19+ |
| Molecular Weight | 741.70 g/mol |
| Exact Mass | 741.22420407 g/mol |
| Topological Polar Surface Area (TPSA) | 299.00 Ų |
| XlogP | 0.00 |
| 202338-79-2 |
| Pelargonidin 3-rutinoside-5-glucopyranoside |
| (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| CHEBI:31969 |
| DTXSID90332140 |
| Q27114741 |
| 5-(beta-D-Glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside |
| 5-(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside |
| 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 | 98.79% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.75% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.87% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.86% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.76% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.98% | 89.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.43% | 98.35% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.70% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.32% | 95.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.85% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.77% | 97.36% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 87.60% | 96.69% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.48% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.13% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.11% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.10% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.59% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.65% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.05% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.58% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.63% | 89.62% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.35% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 443919 |
| LOTUS | LTS0228928 |
| wikiData | Q27114741 |