Identification

PhytoHub ID
PHUB000739
Name
Pedunculagin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
782.572
Monoisotopic Mass
782.096657857
Chemical Formula
C35H26O21
IUPAC Name
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-20-methyl-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32,34,36-dodecaene-4,17,25,38-tetrone
InChI Key
WZXIBMBWCQROBO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C35H26O21/c1-7-29-31(56-35(51)11-5-15(39)24(43)28(47)20(11)19-9(33(49)54-29)3-13(37)23(42)27(19)46)30-16(53-7)6-52-32(48)8-2-12(36)21(40)25(44)17(8)18-10(34(50)55-30)4-14(38)22(41)26(18)45/h2-5,7,16,29-31,36-47H,6H2,1H3
SMILES
CC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12
Structure

Calculated Properties

Solubility (ALOGPS)
1.27e+00 g/l
LogS (ALOGPS)
-2.79
LogP (ALOGPS)
2.87
Hydrogen Acceptors
17
Hydrogen Donors
12
Rotatable Bond Count
0
Polar Surface Area
357.18999999999994
Refractivity
180.52750000000003
Polarizability
70.63833389071904
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-6.173381883333677
pKa (strongest acidic)
6.856525495685655
Number of Rings
7
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

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

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

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back