Identification

PhytoHub ID
PHUB000397
Name
Poncirin
Systematic Name
Not Available
Synonyms
  • Citrifolioside
  • Isosakuranetin 7-O-neohesperidoside
CAS Number
Not Available
Average Mass
594.566
Monoisotopic Mass
594.194855775
Chemical Formula
C28H34O14
IUPAC Name
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
InChI Key
NLAWPKPYBMEWIR-YZOWQMJMSA-N
InChI Identifier
InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17?,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
SMILES
COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
Structure

Calculated Properties

Solubility (ALOGPS)
2.32e+00 g/l
LogS (ALOGPS)
-2.41
LogP (ALOGPS)
-0.13
Hydrogen Acceptors
14
Hydrogen Donors
7
Rotatable Bond Count
7
Polar Surface Area
214.05999999999997
Refractivity
138.78610000000003
Polarizability
59.329417106924645
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981092569339441
pKa (strongest acidic)
8.63889578238621
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
Flavanones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavonoid glycosides
Direct Parent Name
Flavonoid-7-O-glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-O-methylated flavonoids", "5-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Aryl alkyl ketones", "Chromones", "Disaccharides", "Flavanones", "Hydrocarbon derivatives", "Methoxybenzenes", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Primary alcohols", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "4p-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzopyran", "Chromane", "Chromone", "Disaccharide", "Ether", "Flavan", "Flavanone", "Flavonoid-7-o-glycoside", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Ketone", "Methoxybenzene", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Primary alcohol", "Secondary alcohol", "Vinylogous acid"]

Spectra from Online Resources

Record IDSourceDescriptionView
PR100363MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100811MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100812MassBankLC-ESI-QTOF Spectrum - 30 V, unspecifiedView Spectra
PS086501ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS086502ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS086503ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS086504ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS086505ReSpectN/A Spectrum - 50, [M+H]+View Spectra
PS086506ReSpectN/A Spectrum - 60, [M+H]+View Spectra
PS086507ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS086508ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS086509ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS086510ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS086511ReSpectN/A Spectrum - 50, [M-H]-View Spectra
PS086512ReSpectN/A Spectrum - 60, [M-H]-View Spectra

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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