Pelargonidin 3-sophoroside 5-glucoside
| Internal ID | 46dccd4c-4a66-435e-a9ee-352800b69507 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides |
| IUPAC Name | 2-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O |
| InChI | InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)48-16-6-13(38)5-15-14(16)7-17(29(47-15)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1 |
| InChI Key | XPMFXZDODDEKIK-UHFFFAOYSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C33H41O20+ |
| Molecular Weight | 757.70 g/mol |
| Exact Mass | 757.21911869 g/mol |
| Topological Polar Surface Area (TPSA) | 319.00 Ų |
| XlogP | 0.00 |
| CHEBI:176307 |
| Pelargonidin-3-sophoroside-5-glucoside |
| 2-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| 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 | 98.67% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.61% | 91.49% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 92.17% | 98.35% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.67% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.64% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 91.05% | 95.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.73% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.84% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.06% | 86.33% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.60% | 83.57% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.22% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.45% | 92.94% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.62% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.90% | 95.89% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.12% | 93.04% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.91% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.68% | 94.73% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 81.27% | 96.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.54% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.25% | 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.
| Ipomoea nil |
| PubChem | 74976872 |
| LOTUS | LTS0230847 |
| wikiData | Q104398642 |