6-[2-[4-[6-[(2-Carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | 91c8371b-45aa-4c61-9e52-c6f49528f356 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
| IUPAC Name | 6-[2-[4-[6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O |
| InChI | InChI=1S/C30H30O19/c31-13-5-12(46-30-26(41)23(38)24(39)27(49-30)28(42)43)6-16-20(13)14(32)7-15(47-16)10-1-3-11(4-2-10)45-29-25(40)22(37)21(36)17(48-29)9-44-19(35)8-18(33)34/h1-7,17,21-27,29-31,36-41H,8-9H2,(H,33,34)(H,42,43) |
| InChI Key | KWPZKEPPMDOLFK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H30O19 |
| Molecular Weight | 694.50 g/mol |
| Exact Mass | 694.13812872 g/mol |
| Topological Polar Surface Area (TPSA) | 306.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of 6-[2-[4-[6-[(2-Carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2823a860-85e3-11ee-b42a-d516da33671f.jpg "2D Structure of 6-[2-[4-[6-[(2-Carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic 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 | 99.50% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.19% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.09% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.62% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.94% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.25% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.32% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.20% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 90.15% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.16% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.10% | 86.33% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.93% | 83.57% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.57% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.38% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.18% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.71% | 97.09% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 84.84% | 89.23% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.50% | 80.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.89% | 85.31% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.74% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.21% | 86.92% |
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.
| Centaurea cyanus |
| PubChem | 74977527 |
| LOTUS | LTS0155088 |
| wikiData | Q105147063 |