precursor

Showing entry for Punigluconin

Identification

PhytoHub ID
PHUB000745
Name
Punigluconin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
818.558
Monoisotopic Mass
818.081401717
Chemical Formula
C34H26O24
IUPAC Name
3-[3,4,5,6,17,18,19-heptahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl]-3-hydroxy-2-(3,4,5-trihydroxybenzoyloxy)propanoic acid
InChI Key
FVFQELUCRYTKBG-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C34H26O24/c35-10-1-7(2-11(36)19(10)40)31(51)56-15-6-55-33(53)9-5-14(39)21(42)22(43)16(9)17-18(24(45)26(47)25(46)23(17)44)34(54)57-28(15)27(48)29(30(49)50)58-32(52)8-3-12(37)20(41)13(38)4-8/h1-5,15,27-29,35-48H,6H2,(H,49,50)
SMILES
OC(C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O)C1OC(=O)C2=C(O)C(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OCC1OC(=O)C1=CC(O)=C(O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.62e+00 g/l
LogS (ALOGPS)
-2.70
LogP (ALOGPS)
2.60
Hydrogen Acceptors
20
Hydrogen Donors
15
Rotatable Bond Count
9
Polar Surface Area
425.72
Refractivity
182.38890000000004
Polarizability
70.02075155653463
Formal Charge
0
Physiological Charge
-3
pKa (strongest basic)
-4.274361601210201
pKa (strongest acidic)
2.3842560292517834
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
Ellagitannins
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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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