Identification

PhytoHub ID
PHUB002010
Name
Nothofagin
Systematic Name
Not Available
Synonyms
  • 1-[3-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-
  • 3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2
  • 3'-C-glucosylphloretin
CAS Number
11023-94-2
Average Mass
436.413
Monoisotopic Mass
436.136946973
Chemical Formula
C21H24O10
IUPAC Name
3-(4-hydroxyphenyl)-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
VZBPTZZTCBNBOZ-VJXVFPJBSA-N
InChI Identifier
InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1
SMILES
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C(C(=O)CCC2=CC=C(O)C=C2)=C(O)C=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.13e+00 g/l
LogS (ALOGPS)
-2.31
LogP (ALOGPS)
0.13
Hydrogen Acceptors
10
Hydrogen Donors
8
Rotatable Bond Count
6
Polar Surface Area
188.14
Refractivity
106.82560000000001
Polarizability
43.60350701649516
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.979192626940293
pKa (strongest acidic)
7.541597882955646
Number of Rings
3
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Dihydrochalcones

Taxonomy as Metabolite

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

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
NothofaginPolyphenolsFlavonoidsDihydrochalconesShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Linear 1,3-diarylpropanoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Chalcones and dihydrochalcones
Direct Parent Name
2'-Hydroxy-dihydrochalcones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acylphloroglucinols and derivatives", "Alkyl-phenylketones", "Aryl alkyl ketones", "Benzoyl derivatives", "Butyrophenones", "C-glycosyl compounds", "Cinnamylphenols", "Dialkyl ethers", "Hexoses", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2'-hydroxy-dihydrochalcone", "Acylphloroglucinol derivative", "Alcohol", "Alkyl-phenylketone", "Aromatic heteromonocyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenetriol", "Benzenoid", "Benzoyl", "Butyrophenone", "C-glycosyl compound", "Cinnamylphenol", "Dialkyl ether", "Ether", "Glycosyl compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Ketone", "Monocyclic benzene moiety", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Phenylketone", "Phloroglucinol derivative", "Polyol", "Primary alcohol", "Secondary alcohol", "Vinylogous acid"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Rooibos teaBeverages, Non-alcoholic PublicationsShow

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
NothofaginRooibos teaBeverages, Non-alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Nothofagin NothofaginhumanurineunchangedNo dataNo dataNo dataC21H24O10436.136946973 Detailed Intervention Studies Publications
Nothofagin Nothofagin-glucuronidehumanurinegut microbiota metaboliteNo dataNo dataNo dataC27H32O16 Detailed Intervention Studies Publications
Nothofagin Nothofagin aglycone-glucuronidehumanurinehost-gut microbiota co-metaboliteNo dataNo dataNo dataC21H22O11 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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