Myricitrin
precursor
Showing entry for Myricitrin
Identification
- PhytoHub ID
- PHUB000699
- Name
- Myricitrin
- Systematic Name
- Not Available
- Synonyms
- Myricetin 3-O-rhamnoside
- CAS Number
- Not Available
- Average Mass
- 464.379
- Monoisotopic Mass
- 464.095476084
- Chemical Formula
- C21H20O12
- IUPAC Name
- 5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
- InChI Key
- DCYOADKBABEMIQ-OWMUPTOHSA-N
- InChI Identifier
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
- SMILES
C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Myricitrin
Calculated Properties
- Solubility (ALOGPS)
- 2.43e+00 g/l
- LogS (ALOGPS)
- -2.28
- LogP (ALOGPS)
- 1.18
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 3
- Polar Surface Area
- 206.6
- Refractivity
- 109.71269999999998
- Polarizability
- 43.614360236180914
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6122004081725936
- pKa (strongest acidic)
- 6.367302617798704
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 70082
- PubChem
- 5281673
- Chemistry Dashboard
- DTXSID40170771
- MetaboLights
- MTBLC70082
- Phenol-Explorer
- 327
- PeakForestCompound
- 000551
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-3-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Chromones", "Flavones", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyranones and derivatives", "Pyrogallols and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- ["Flavones and Flavonols", "alpha-L-rhamnoside", "flavonols", "glycosyloxyflavone", "monosaccharide derivative", "pentahydroxyflavone"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Chromone", "Flavone", "Flavonoid-3-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", "Polyol", "Pyran", "Pyranone", "Pyrogallol derivative", "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