pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside)
| Internal ID | 6eb6e99e-9e1a-4fe1-87dc-f182d8523c79 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
| IUPAC Name | 3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p+1/t17-,20-,21+,22-,24-/m1/s1 |
| InChI Key | XLZUBCUKXQFBKB-JZWLZXDTSA-O |
| Popularity | 2 references in papers |
| Molecular Formula | C24H23O13+ |
| Molecular Weight | 519.40 g/mol |
| Exact Mass | 519.11386578 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 0.00 |
| 165070-68-8 |
| 3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| 5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside |
| 1-Benzopyrylium, 3-[[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)- |
| CHEBI:31965 |
| DTXSID20332138 |
| Q27114738 |
| 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 | 98.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.13% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.99% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.89% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.80% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.97% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.21% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.32% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.82% | 95.83% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.26% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.69% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.43% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.08% | 95.50% |
| CHEMBL3194 | P02766 | Transthyretin | 80.04% | 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.
| Rubus chamaemorus |
| PubChem | 443913 |
| LOTUS | LTS0069049 |
| wikiData | Q27114738 |