(2S,3S,4R,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | b4f04738-d060-41ba-8483-b0547c850b6b |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-3-O-glucuronides |
| IUPAC Name | (2S,3S,4R,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@H](O4)C(=O)O)O)O)O |
| InChI | InChI=1S/C23H22O14/c1-33-11-3-7(4-12(34-2)14(11)26)19-20(15(27)13-9(25)5-8(24)6-10(13)35-19)36-23-18(30)16(28)17(29)21(37-23)22(31)32/h3-6,16-18,21,23-26,28-30H,1-2H3,(H,31,32)/t16-,17+,18+,21+,23-/m1/s1 |
| InChI Key | DIWWVZPWHQBEMJ-BYIWGJPPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22O14 |
| Molecular Weight | 522.40 g/mol |
| Exact Mass | 522.10095537 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4R,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/635f2e10-85cb-11ee-8d89-75bf3f24af71.jpg "2D Structure of (2S,3S,4R,5S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-3-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 | 98.62% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.56% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.71% | 95.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.61% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.47% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 93.23% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.89% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.66% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.28% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.40% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.98% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.19% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.77% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.01% | 94.42% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 83.34% | 98.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.20% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.16% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.01% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.46% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.44% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.38% | 99.15% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 80.34% | 98.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.22% | 92.62% |
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.
| Philydrum lanuginosum |
| PubChem | 162821262 |
| LOTUS | LTS0152155 |
| wikiData | Q104981764 |