precursor

Showing entry for Quercetin 3-O-glucosyl-xyloside

Identification

PhytoHub ID
PHUB000711
Name
Quercetin 3-O-glucosyl-xyloside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
596.494
Monoisotopic Mass
596.137734822
Chemical Formula
C26H28O16
IUPAC Name
3-{[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
InChI Key
ZFGBNYDDAJMWAZ-QVIYDXLUSA-N
InChI Identifier
InChI=1S/C26H28O16/c27-6-14-17(32)21(36)25(40-14)38-7-15-18(33)20(35)22(37)26(41-15)42-24-19(34)16-12(31)4-9(28)5-13(16)39-23(24)8-1-2-10(29)11(30)3-8/h1-5,14-15,17-18,20-22,25-33,35-37H,6-7H2/t14-,15-,17+,18-,20+,21-,22-,25-,26+/m0/s1
SMILES
OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.65e+00 g/l
LogS (ALOGPS)
-2.21
LogP (ALOGPS)
-0.08
Hydrogen Acceptors
16
Hydrogen Donors
10
Rotatable Bond Count
7
Polar Surface Area
265.52
Refractivity
135.7263
Polarizability
55.784251073501146
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6789566937011435
pKa (strongest acidic)
6.372405085874529
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

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", "Catechols", "Chromones", "Disaccharides", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols", "Tetrahydrofurans", "Vinylogous acids"]
External Descriptor Annotations
Not Available
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", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Disaccharide", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Tetrahydrofuran", "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

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