3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-galactopyranosiduronic acid
| Internal ID | cd856a42-e785-4c00-809d-3f16474ad310 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
| IUPAC Name | (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)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=CC(=CC(=C3C2=O)O)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/c1-8-15(30)17(32)20(35)26(39-8)42-23-16(31)14-12(29)6-11(7-13(14)41-22(23)9-2-4-10(28)5-3-9)40-27-21(36)18(33)19(34)24(43-27)25(37)38/h2-8,15,17-21,24,26-30,32-36H,1H3,(H,37,38)/t8-,15-,17+,18-,19+,20+,21+,24-,26-,27+/m0/s1 |
| InChI Key | MKGZGCPBKPSTST-HUZJDZSOSA-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 | -0.30 |
| 124167-98-2 |
| 3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-galactopyranosiduronic acid |
![2D Structure of 3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-galactopyranosiduronic acid](https://plantaedb.com/storage/docs/compounds/2023/11/bb227550-8698-11ee-801d-2bb145615674.jpg "2D Structure of 3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-galactopyranosiduronic 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 | 98.70% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.75% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.76% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.84% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.02% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.03% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.58% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.37% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 90.13% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.16% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.91% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.73% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.45% | 95.78% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.92% | 97.36% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.60% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.36% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.57% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.47% | 95.89% |
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 | 102147829 |
| LOTUS | LTS0026495 |
| wikiData | Q105165997 |