PhytoHub: Showing entry for Isorhamnetin 4'-O-glucoside

Isorhamnetin 4'-O-glucoside

Identification

PhytoHub ID

PHUB000668

Name

Isorhamnetin 4'-O-glucoside

Systematic Name

Not Available

Synonyms

3,4',5,7-Tetrahydroxy-3'-methoxyflavone
Isorhamnetin 4'-glucoside
isorhamnetin 4'-O-β-D-glucopyranoside

CAS Number

58902-89-9

Average Mass

478.406

Monoisotopic Mass

478.111126148

Chemical Formula

C₂₂H₂₂O₁₂

IUPAC Name

3,5,7-trihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

InChI Key

VTDBDVABTGGRMO-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C22H22O12/c1-31-12-4-8(21-19(29)17(27)15-10(25)5-9(24)6-13(15)32-21)2-3-11(12)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3

SMILES

COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 8.97e-01 g/l
LogS (ALOGPS): -2.73
LogP (ALOGPS): 0.50
Hydrogen Acceptors: 12
Hydrogen Donors: 7
Rotatable Bond Count: 5
Polar Surface Area: 195.59999999999997
Refractivity: 113.48889999999999
Polarizability: 46.034784008572615
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -2.9810923549072026
pKa (strongest acidic): 6.382265411814353
Number of Rings: 4
Rule of Five: No
Bioavailability: No
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

Phenol-Explorer: 336
FooDB (Compounds): FDB014968

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Flavonols

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Flavonoid metabolites
Metabolite Sub-class: Flavonols (parent and host metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Onion flavonols	Polyphenols	Flavonoids	Flavonols	Show Food Phytochemical
Quercetin	Polyphenols	Flavonoids	Flavonols	Show Food Phytochemical

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

	Name	Group
	Onion	Vegetables, Onion-family	Publications	Show
	red onion	Vegetables, Onion-family	Publications	Show

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Quercetin	Acerola	Fruit, Tropical fruits	Publications	Show
Quercetin	American cranberry	Fruit, Berries	Publications	Show
Quercetin	Angelica	Herbs and Spices	Publications	Show
Quercetin	Apple	Fruit, Pomes	Publications	Show
Quercetin	Apple juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Black tea	Teas and herbal teas	Publications	Show
Quercetin	Blackberry	Fruit, Berries	Publications	Show
Quercetin	Broccoli	Vegetables, Cabbages	Publications	Show
Quercetin	Cherry tomato	Vegetables, Fruit vegetables	Publications	Show
Quercetin	European cranberry	Fruit, Berries	Publications	Show
Quercetin	Green tea	Teas and herbal teas	Publications	Show
Quercetin	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Quercetin	Onion	Vegetables, Onion-family	Publications	Show
Quercetin	Orange juice	Beverages, Non-alcoholic	Publications	Show
Quercetin	Parsnip	Vegetables, Root vegetables	Publications	Show
Quercetin	Tomato	Vegetables, Fruit vegetables	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Onion flavonols		Isorhamnetin 4'-O-glucoside	human	plasma	unknown	<1h	Not Available	Not Available	C₂₂H₂₂O₁₂	478.111126148		Publications
	Quercetin		Isorhamnetin 4'-O-glucoside	rat	serum	host metabolism	Not Available	Not Available	Not Available	C₂₂H₂₂O₁₂	478.111126148		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Isorhamnetin 4'-O-glucoside