Identification

PhytoHub ID
PHUB001422
Name
Isomangiferin
Systematic Name
Not Available
Synonyms
  • 4-Glucosyl-1,3,6,7-tetrahydroxyxanthone
  • 4-β-D-Glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one
CAS Number
24699-16-9
Average Mass
422.342
Monoisotopic Mass
422.0849114
Chemical Formula
C19H18O11
IUPAC Name
1,3,6,7-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one
InChI Key
CDYBOKJASDEORM-HBVDJMOISA-N
InChI Identifier
 	InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15-,16+,17-,19+/m1/s1
SMILES
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc1cc(O)c(O)cc1c2=O
Structure

Calculated Properties

Solubility (ALOGPS)
5.06e+00 g/l
LogS (ALOGPS)
-1.92
LogP (ALOGPS)
-0.13
Hydrogen Acceptors
10
Hydrogen Donors
8
Rotatable Bond Count
2
Polar Surface Area
197.36999999999998
Refractivity
97.85819999999998
Polarizability
39.48967579360199
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9791926292654223
pKa (strongest acidic)
7.002617793909583
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzopyrans
Super-class
Organoheterocyclic compounds
Sub-class
1-benzopyrans
Direct Parent Name
Xanthones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "C-glycosyl compounds", "Chromones", "Dialkyl ethers", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations
["C-glycosyl compound", "polyphenol", "xanthones"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "C-glycosyl compound", "Chromone", "Dialkyl ether", "Ether", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid", "Xanthone"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
MangoFruit, Tropical fruits PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Isomangiferin CurcuminNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC21H20O6368.125988364 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back