Nothofagin
precursor
Showing entry for Nothofagin
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
Structure for Nothofagin
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
External Links
No external links
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 Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Nothofagin | Polyphenols | Flavonoids | Dihydrochalcones | Show 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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Rooibos tea | Beverages, Non-alcoholic | Publications | Show |
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Nothofagin | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Nothofagin | Nothofagin | human | urine | unchanged | No data | No data | No data | C21H24O10 | 436.136946973 | Detailed Intervention Studies | Publications | ||
| Nothofagin | Nothofagin-glucuronide | human | urine | gut microbiota metabolite | No data | No data | No data | C27H32O16 | Detailed Intervention Studies | Publications | |||
| Nothofagin | Nothofagin aglycone-glucuronide | human | urine | host-gut microbiota co-metabolite | No data | No data | No data | C21H22O11 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|