Isoswertisin 4'-glucoside
PubChem CID: 74977792
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| Compound Synonyms | Isoswertisin 4'-glucoside, CHEBI:176219, 5-hydroxy-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 43.0 |
| Description | Isolated from wheat (Triticum aestivum). Isoswertisin 4'-glucoside is found in wheat, cereals and cereal products, and common wheat. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | -1.3 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C28H32O15 |
| Inchi Key | ZCDDNVDFOHBRBE-UHFFFAOYSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | 7-Methylvitexin 4'-O-b-D-glucopyranoside, Isoswertisin 4'-glucoside, Isoswertisin 4'-O-glucoside |
| Substituent Name | Flavonoid o-glycoside, Flavonoid-4p-o-glycoside, Flavonoid-8-c-glycoside, Flavonoid c-glycoside, Methoxyflavonoid skeleton, 7-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, Fatty acyl glycoside of mono- or disaccharide, Fatty acyl glycoside, 5-hydroxyflavonoid, Alkyl glycoside, O-glycosyl compound, Glycosyl compound, Chromone, C-glycosyl compound, 1-benzopyran, Methoxyphenol, Benzopyran, Phenol ether, Anisole, Pyranone, Alkyl aryl ether, Fatty acyl, Benzenoid, Pyran, Oxane, Monosaccharide, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Dialkyl ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Isoswertisin 4'-glucoside |
| Kingdom | Organic compounds |
| Exact Mass | 608.174 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 608.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 608.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C28H32O15/c1-39-15-7-13(32)18-12(31)6-14(41-26(18)19(15)27-24(37)22(35)20(33)16(8-29)42-27)10-2-4-11(5-3-10)40-28-25(38)23(36)21(34)17(9-30)43-28/h2-7,16-17,20-25,27-30,32-38H,8-9H2,1H3 |
| Smiles | COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all