3-[(2S,3R,4S,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-oxopropanoic acid
| Internal ID | 341c9aa7-3ec3-444c-9a27-642d197b31fc |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
| IUPAC Name | 3-[(2S,3R,4S,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-oxopropanoic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)OC(=O)CC(=O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)OC(=O)CC(=O)O)O)O)O)O)O |
| InChI | InChI=1S/C24H22O14/c25-8-17-20(33)23(38-19(32)7-18(30)31)21(34)24(37-17)36-16-6-11-13(28)4-10(26)5-15(11)35-22(16)9-1-2-12(27)14(29)3-9/h1-6,17,20-21,23-25,33-34H,7-8H2,(H4-,26,27,28,29,30,31)/p+1/t17-,20+,21+,23-,24+/m0/s1 |
| InChI Key | AWPCCUSBXWEBBS-LEGFMSBLSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C24H23O14+ |
| Molecular Weight | 535.40 g/mol |
| Exact Mass | 535.10878040 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 3-[(2S,3R,4S,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3bc30a30-8646-11ee-b64f-8b41dc6a5faf.jpg "2D Structure of 3-[(2S,3R,4S,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-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 | 99.49% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.41% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.39% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.73% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.68% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.50% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.70% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.43% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.67% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 84.33% | 90.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.30% | 95.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.26% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.80% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.43% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.70% | 94.45% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.30% | 82.50% |
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 sativum |
| PubChem | 163187832 |
| LOTUS | LTS0207967 |
| wikiData | Q104920183 |