Kaempferol 3-glucuronide
PubChem CID: 14185731
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| Compound Synonyms | Kaempferol-3-O-glucuronoside, Kaempferol 3-glucuronide, 6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, BCP31657, STL146755, AKOS005747099, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl hexopyranosiduronic acid, Kaempferol-3-beta-O-glucuronide, Kaempferol 3-O-(c)micro-D-glucuronide, Kaempferol 3-O-glucuronide |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Description | Isolated from the leaves of Euphorbia lathyris, Euphorbia cyparissias, Anemone alpina and Phaseolus vulgaris (kidney bean) and many other plants [CCD]. Kaempferol 3-glucuronide is found in many foods, some of which are dill, fennel, strawberry, and green bean. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | P06133, P22310, P16662, P22309, O60656, P19224 |
| Uniprot Id | P06133, P22310, P16662, P22309, O60656, P19224 |
| Iupac Name | 6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 1.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C21H18O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNTJVYCFNVUBOL-UHFFFAOYSA-N |
| Fcsp3 | 0.238095238095238 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | Kaempferol 3-glucuronide, Kaempferol 3-O-glucuronide, 6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate |
| Substituent Name | Flavonoid-3-o-glucuronide, Flavonoid-3-o-glycoside, Hydroxyflavonoid, Flavone, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, O-glucuronide, 1-o-glucuronide, Glucuronic acid or derivatives, O-glycosyl compound, Glycosyl compound, Chromone, 1-benzopyran, Benzopyran, Pyran carboxylic acid, Pyran carboxylic acid or derivatives, Resorcinol, Pyranone, Phenol, Beta-hydroxy acid, Benzenoid, Pyran, Oxane, Monosaccharide, Hydroxy acid, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Kaempferol 3-glucuronide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.08 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.04083847878788 |
| Inchi | InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30) |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-3-O-glucuronides |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cichorium Endivia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rubus Adenotrichos (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Source_db:fooddb_chem_all