Pelargonidin 3-O-sambubioside
| Internal ID | 9b9351bb-ed32-4d40-9934-0920879843b6 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
| IUPAC Name | (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | C1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O |
| InChI | InChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7,15,18-22,24-27,31-35H,8-9H2,(H2-,28,29,30)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26+/m1/s1 |
| InChI Key | NKUOSFBSKVBOJC-QWKGNVRPSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C26H29O14+ |
| Molecular Weight | 565.50 g/mol |
| Exact Mass | 565.15573059 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | 0.00 |
| DTXSID701341521 |
| Pelargonidin 3-O-[b-D-Xylopyranosyl-(1->2)-a-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 | 99.56% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.90% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.80% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.71% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.75% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.13% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.85% | 92.94% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 91.73% | 95.78% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.82% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.51% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.32% | 99.15% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.57% | 95.83% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.41% | 98.35% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.22% | 95.93% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 87.07% | 98.44% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.31% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.93% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.73% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.29% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.17% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.88% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.77% | 89.62% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.20% | 93.10% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 80.72% | 96.69% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.67% | 93.04% |
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.
| Aronia melanocarpa |
| PubChem | 157010112 |
| LOTUS | LTS0135403 |
| wikiData | Q105181154 |