5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 74977699
Connections displayed (default: 10).
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| Topological Polar Surface Area | 266.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | OIGSSDJKYJBKMU-UHFFFAOYSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | C-Glucosyl-6 chrysoeriol, Chrysoeriol 6-C-glucoside, Isoscoparin, Isoscoparin 7-glucoside, Isoscoparin 7-O-glucoside, Isoscoparine |
| Heavy Atom Count | 44.0 |
| Compound Name | 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Description | Isoscoparin 7-glucoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Isoscoparin 7-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isoscoparin 7-glucoside can be found in barley, which makes isoscoparin 7-glucoside a potential biomarker for the consumption of this food product. |
| Exact Mass | 624.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.169 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 624.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C28H32O16/c1-40-13-4-9(2-3-10(13)31)12-5-11(32)18-14(41-12)6-15(43-28-26(39)24(37)21(34)17(8-30)44-28)19(22(18)35)27-25(38)23(36)20(33)16(7-29)42-27/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O |
| Xlogp | -1.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H32O16 |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all