Kaempferol-3,4'-diglucoside
PubChem CID: 14730435
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| Compound Synonyms | Allivicin, Kaempferol-3,4'-diglucoside, 5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one, CHEBI:192027, 3-(beta-D-Glucopyranosyloxy)-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 43.0 |
| Description | Isolated from caucas (Allium victorialis) and Prunus subspecies Astragalin 4'-glucoside is found in many foods, some of which are fruits, sour cherry, onion-family vegetables, and sweet cherry. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | -1.1 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C27H30O16 |
| Inchi Key | CRHCCDOCWGWLSH-UHFFFAOYSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | 3-(beta-D-Glucopyranosyloxy)-2-[4-(beta-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one, Allivicin, Astragalin 4'-glucoside, Astragalin 4'-O-b-D-glucopyranoside, Kaempferol 3,4'-diglucoside |
| Substituent Name | Flavonoid-3-o-glycoside, Hydroxyflavonoid, Flavone, Fatty acyl glycoside of mono- or disaccharide, Fatty acyl glycoside, 7-hydroxyflavonoid, 5-hydroxyflavonoid, Alkyl glycoside, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Benzopyran, Resorcinol, Phenol ether, Pyranone, Fatty acyl, Benzenoid, Pyran, Oxane, Monosaccharide, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Kaempferol-3,4'-diglucoside |
| Kingdom | Organic compounds |
| Exact Mass | 610.153 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 610.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 610.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-3-1-9(2-4-11)24-25(19(34)16-12(31)5-10(30)6-13(16)40-24)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Avium (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Prunus Cerasus (Plant) Rel Props:Source_db:fooddb_chem_all