(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[7-hydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxane-3,4,5-triol
| Internal ID | 927e7115-54bd-4c41-aae6-50a2e5cf56ff |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[7-hydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)CO)O)O)O |
| InChI | InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16-,17+,19-,20-,21+,22-,23-,24+,26-,27-/m1/s1 |
| InChI Key | XCTGXGVGJYACEI-BYNFETKLSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C27H31O17+ |
| Molecular Weight | 627.50 g/mol |
| Exact Mass | 627.15612452 g/mol |
| Topological Polar Surface Area (TPSA) | 281.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[7-hydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/b11bb350-8631-11ee-b4ed-85d669b87906.jpg "2D Structure of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[7-hydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxane-3,4,5-triol")
| 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 | 99.52% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.60% | 94.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.66% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.55% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.00% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.68% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.19% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.07% | 92.94% |
| CHEMBL3194 | P02766 | Transthyretin | 88.85% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.68% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.39% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.16% | 94.73% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.16% | 95.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.76% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.40% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.75% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.14% | 94.75% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 80.97% | 91.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.33% | 98.95% |
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.
| Cichorium intybus |
| Crocus antalyensis |
| Crocus sieberi |
| Pelargonium dolomiticum |
| PubChem | 154496448 |
| LOTUS | LTS0170243 |
| wikiData | Q105325391 |