3-oxo-3-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
| Internal ID | 1f0917ff-ab3f-4d7f-b406-65cea6140f8d |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides |
| IUPAC Name | 3-oxo-3-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H34O19/c1-44-17-4-11(2-3-14(17)34)29-18(48-31-28(43)26(41)24(39)20(50-31)10-45-22(37)8-21(35)36)7-13-15(46-29)5-12(33)6-16(13)47-30-27(42)25(40)23(38)19(9-32)49-30/h2-7,19-20,23-28,30-32,38-43H,8-10H2,1H3,(H2-,33,34,35,36)/p+1/t19-,20-,23+,24+,25+,26-,27-,28+,30-,31-/m1/s1 |
| InChI Key | AEMHVTCADJQUIP-DMDUPFLNSA-O |
| Popularity | 2 references in papers |
| Molecular Formula | C31H35O19+ |
| Molecular Weight | 711.60 g/mol |
| Exact Mass | 711.17725388 g/mol |
| Topological Polar Surface Area (TPSA) | 293.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 3-oxo-3-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ff3e1c00-862b-11ee-b557-bda7cddb06fc.jpg "2D Structure of 3-oxo-3-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid")
| 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 | 98.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.97% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.71% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.69% | 99.15% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.54% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.40% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.46% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.43% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.13% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.39% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.67% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.98% | 94.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.58% | 86.92% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.98% | 95.83% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.72% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.03% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.45% | 95.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.13% | 89.62% |
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.
| Allium cepa |
| PubChem | 163188855 |
| LOTUS | LTS0205235 |
| wikiData | Q104910146 |