6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
| Internal ID | 7c2d72bf-6eb6-4a28-9c60-e0af21188c2b |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides |
| IUPAC Name | 6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)OC5C(C(C(C(O5)C)O)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)O[C@H]5[C@H]([C@@H]([C@H]([C@H](O5)C)O)O)O)O)O |
| InChI | InChI=1S/C28H32O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20-21,23-29,31-37H,1-3H3/t9-,10-,20+,21-,23-,24+,25+,26+,27+,28+/m1/s1 |
| InChI Key | KLULJHGQHYLYGV-HYADDTKKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32O14 |
| Molecular Weight | 592.50 g/mol |
| Exact Mass | 592.17920569 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of 6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/e7042b70-8627-11ee-a208-ef54dcbc58b2.jpg "2D Structure of 6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one")
| 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 | 97.19% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.95% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.73% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.79% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.25% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.55% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.66% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.22% | 97.36% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.93% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.72% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 85.54% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.28% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.73% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.45% | 99.23% |
| PubChem | 162845901 |
| LOTUS | LTS0114570 |
| wikiData | Q105142823 |