Pelargonidin 3-rutinoside
| Internal ID | 7f28ff2e-8f33-4d36-8dd4-7f40fcc70974 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
| IUPAC Name | (2R,4S,5R)-2-[[(3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)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=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10?,18?,19-,20+,21-,22?,23?,24?,26+,27+/m0/s1 |
| InChI Key | IFYOHQQBIKDHFT-XQUQIIAYSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C27H31O14+ |
| Molecular Weight | 579.50 g/mol |
| Exact Mass | 579.17138066 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | 0.00 |
| LMPK12010021 |
| 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 | 99.03% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.38% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.86% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.49% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.74% | 94.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.26% | 98.35% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 90.53% | 95.78% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.24% | 99.15% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.01% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.10% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.20% | 92.94% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.15% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.59% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.50% | 94.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.32% | 89.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.69% | 95.93% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 81.93% | 96.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.64% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.34% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.61% | 95.83% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.20% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.10% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 80.09% | 90.71% |
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.
| Petunia exserta |
| PubChem | 44256626 |
| LOTUS | LTS0181801 |
| wikiData | Q105112472 |