3-[[(2S,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
| Internal ID | 7bbcafe0-564f-4b43-ad93-b0d9a740cb06 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-7-O-Glycosides |
| IUPAC Name | 3-[[(2S,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H40O23/c36-8-20-25(45)27(47)30(50)34(56-20)53-12-4-15(38)13-6-19(31(54-18(13)5-12)11-1-2-14(37)16(39)3-11)55-35-32(58-33-29(49)24(44)17(40)9-52-33)28(48)26(46)21(57-35)10-51-23(43)7-22(41)42/h1-6,17,20-21,24-30,32-36,40,44-50H,7-10H2,(H3-,37,38,39,41,42)/p+1/t17-,20+,21+,24-,25-,26-,27+,28+,29-,30-,32+,33-,34-,35-/m1/s1 |
| InChI Key | LIHFAKVUZYFNPM-DKIHBDHHSA-O |
| Popularity | 3 references in papers |
| Molecular Formula | C35H41O23+ |
| Molecular Weight | 829.70 g/mol |
| Exact Mass | 829.20386255 g/mol |
| Topological Polar Surface Area (TPSA) | 363.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 3-[[(2S,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/96ca0f70-83ff-11ee-bb59-1feb9850858f.jpg "2D Structure of 3-[[(2S,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic 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 | 99.67% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.52% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.11% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.82% | 89.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 91.71% | 95.83% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.37% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.18% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.97% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.96% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.88% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.86% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.45% | 94.45% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.98% | 97.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.52% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.42% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.90% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.84% | 94.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.08% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.48% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.82% | 86.92% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.38% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.22% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.68% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.58% | 97.36% |
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.
| Meconopsis betonicifolia |
| Ranunculus asiaticus |
| PubChem | 163186933 |
| LOTUS | LTS0125160 |
| wikiData | Q105152176 |