Identification

PhytoHub ID
PHUB001742
Name
Punicalagin
Systematic Name
Not Available
Synonyms
  • HDP-gallagyl-hexoside
CAS Number
Not Available
Average Mass
1084.722
Monoisotopic Mass
1084.066539502
Chemical Formula
C48H28O30
IUPAC Name
3,4,5,15,16,17-hexahydroxy-8,13-dioxo-11-{3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0^{2,7}.0^{15,20}.0^{21,30}.0^{24,29}.0^{28,33}]pentatriaconta-1(27),2(7),3,5,15,17,19,21(30),22,24(29),28(33),34-dodecaen-10-yl}-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde
InChI Key
BFMMRDUWGRKGNX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C48H28O30/c49-5-16-40(76-46(70)20-7(1-11(50)30(58)34(20)62)17-8(44(68)74-16)2-12(51)27(55)31(17)59)39-15(54)6-73-43(67)9-3-13(52)28(56)32(60)18(9)21-25-23-24-26(48(72)78-41(23)37(65)35(21)63)22(36(64)38(66)42(24)77-47(25)71)19-10(45(69)75-39)4-14(53)29(57)33(19)61/h1-5,15-16,39-40,50-66H,6H2
SMILES
OC1COC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)OC4=C5C(C(=O)OC(C(O)=C2O)=C35)=C(C(O)=C4O)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=C(O)C(O)=C(O)C=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC1C=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.90e+00 g/l
LogS (ALOGPS)
-2.76
LogP (ALOGPS)
3.28
Hydrogen Acceptors
24
Hydrogen Donors
17
Rotatable Bond Count
2
Polar Surface Area
518.7800000000002
Refractivity
248.24660000000003
Polarizability
94.90295919106163
Formal Charge
0
Physiological Charge
-4
pKa (strongest basic)
-4.352338578212109
pKa (strongest acidic)
4.3196457126570085
Number of Rings
10
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Ellagitannins
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
PomegranateFruit, Tropical fruits PublicationsShow
Pomegranate juiceBeverages, Non-alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Punicalagin Ellagic acidhumanNot Availablehost metabolismNot AvailableNot AvailableNot AvailableC14H6O8302.006267153 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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