PhytoHub: Showing entry for 3-methoxy-aspalathin

3-methoxy-aspalathin

Identification

PhytoHub ID

PHUB002005

Name

3-methoxy-aspalathin

Systematic Name

3-methoxyaspalathin

Synonyms

3-O-Methylaspalathin

CAS Number

Not Available

Average Mass

466.439

Monoisotopic Mass

466.147511657

Chemical Formula

C₂₂H₂₆O₁₁

IUPAC Name

3-(4-hydroxy-3-methoxyphenyl)-1-{2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one

InChI Key

HKQVIWOPVKPHIP-DGHBBABESA-N

InChI Identifier

InChI=1S/C22H26O11/c1-32-14-6-9(2-4-10(14)24)3-5-11(25)16-12(26)7-13(27)17(19(16)29)22-21(31)20(30)18(28)15(8-23)33-22/h2,4,6-7,15,18,20-24,26-31H,3,5,8H2,1H3/t15-,18-,20+,21-,22+/m1/s1

SMILES

COC1=CC(CCC(=O)C2=C(O)C=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2O)=CC=C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.61e+00 g/l
LogS (ALOGPS): -2.46
LogP (ALOGPS): 0.26
Hydrogen Acceptors: 11
Hydrogen Donors: 8
Rotatable Bond Count: 7
Polar Surface Area: 197.36999999999998
Refractivity: 113.28880000000001
Polarizability: 46.55886447030312
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -2.979192626940293
pKa (strongest acidic): 7.544617872667329
Number of Rings: 3
Rule of Five: No
Bioavailability: No
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: Yes

External Links

No external links

Taxonomy as Metabolite

Family: (Poly)phenol metabolites
Class: Flavonoid metabolites
Sub-class: Dihydrochalcones metabolites

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Aspalathin	Polyphenols	Flavonoids	Dihydrochalcones	Show Food Phytochemical

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

	Food Phytochemical	Food Source	Food Source Group
	Aspalathin	Rooibos tea	Beverages, Non-alcoholic	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
	Aspalathin		3-methoxy-aspalathin	human	plasma, urine	host metabolism	No data	No data	No data	C₂₂H₂₆O₁₁	466.147511657	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 3-methoxy-aspalathin