(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[8-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-6-yl]oxyoxane-2-carboxylic acid
| Internal ID | dc83473a-b910-4256-bc73-8f0bf1bdfd44 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides |
| IUPAC Name | (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[8-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-6-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C=C(C=C3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)C5=CC=C(C=C5)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O)C5=CC=C(C=C5)O)O)O)O |
| InChI | InChI=1S/C27H28O16/c1-8-14(30)16(32)19(35)26(39-8)42-23-15(31)12-6-11(40-27-20(36)17(33)18(34)24(43-27)25(37)38)7-13(29)22(12)41-21(23)9-2-4-10(28)5-3-9/h2-8,14,16-20,24,26-30,32-36H,1H3,(H,37,38)/t8-,14-,16+,17-,18+,19+,20+,24-,26-,27+/m0/s1 |
| InChI Key | FNISSQUPDUSCPE-XMCLBNKFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H28O16 |
| Molecular Weight | 608.50 g/mol |
| Exact Mass | 608.13773480 g/mol |
| Topological Polar Surface Area (TPSA) | 262.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[8-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-6-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8e1e6420-84e7-11ee-baee-d9379822367f.jpg "2D Structure of (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[8-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-6-yl]oxyoxane-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.54% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.13% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.64% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.08% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.83% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.39% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.01% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.56% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.81% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.06% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.01% | 95.64% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.64% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.95% | 99.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.81% | 97.36% |
| CHEMBL3194 | P02766 | Transthyretin | 84.28% | 90.71% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.68% | 98.35% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.63% | 90.71% |
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.
| Silybum marianum |
| PubChem | 163079022 |
| LOTUS | LTS0155187 |
| wikiData | Q104998325 |