Myricetin 3-O-glucoside
precursor
Showing entry for Myricetin 3-O-glucoside
Identification
- PhytoHub ID
- PHUB000697
- Name
- Myricetin 3-O-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 480.378
- Monoisotopic Mass
- 480.090390704
- Chemical Formula
- C21H20O13
- IUPAC Name
- 2-(3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,5,7-trihydroxy-4H-chromen-4-one
- InChI Key
- ZJYAVUPWMNHHEU-GFOOFYSOSA-N
- InChI Identifier
InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC2=CC(=CC(O)=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Myricetin 3-O-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 2.23e+00 g/l
- LogS (ALOGPS)
- -2.33
- LogP (ALOGPS)
- 0.44
- Hydrogen Acceptors
- 13
- Hydrogen Donors
- 9
- Rotatable Bond Count
- 4
- Polar Surface Area
- 226.82999999999996
- Refractivity
- 110.98749999999998
- Polarizability
- 44.599654872633444
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.648395365957016
- pKa (strongest acidic)
- 6.380127754542943
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 75816
- PubChem
- 5486615
- ChEBI
- 75826
- Chemistry Dashboard
- DTXSID80199961
- MetaboLights
- MTBLC75816
- Phenol-Explorer
- 313
- PeakForestCompound
- 000550
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Catechols", "Chromones", "Flavonols", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- ["beta-D-glucoside", "flavonols", "monosaccharide derivative", "myricetin O-glucoside", "pentahydroxyflavone"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Flavone", "Flavonoid o-glycoside", "Flavonoid-3p-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]
Spectra from Phytohub
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available