Identification

PhytoHub ID
PHUB000331
Name
Pallidol 3, 3''-diglucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
778.76
Monoisotopic Mass
778.247285272
Chemical Formula
C40H42O16
IUPAC Name
2-{[(1R,8R,9R,16R)-6,14-dihydroxy-8,16-bis(4-hydroxyphenyl)-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-2,4,6,10,12,14-hexaen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI Key
BYOGHJOVDNNJNN-OGXFPDPYSA-N
InChI Identifier
InChI=1S/C40H42O16/c41-13-25-33(47)35(49)37(51)39(55-25)53-19-9-21-29(23(45)11-19)27(15-1-5-17(43)6-2-15)31-22-10-20(54-40-38(52)36(50)34(48)26(14-42)56-40)12-24(46)30(22)28(32(21)31)16-3-7-18(44)8-4-16/h1-12,25-28,31-52H,13-14H2/t25?,26?,27-,28-,31+,32+,33?,34?,35?,36?,37?,38?,39?,40?/m1/s1
SMILES
[H][C@]12[C@@H](C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3[C@@]1([H])[C@@H](C1=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C21)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
3.89e-01 g/l
LogS (ALOGPS)
-3.30
LogP (ALOGPS)
1.52
Hydrogen Acceptors
16
Hydrogen Donors
12
Rotatable Bond Count
8
Polar Surface Area
279.67999999999995
Refractivity
192.23080000000004
Polarizability
78.49178481147291
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.6789465892551747
pKa (strongest acidic)
9.223314669730149
Number of Rings
8
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Stilbenes
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbohydrates and carbohydrate conjugates
Direct Parent Name
Phenolic glycosides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Alkyl glycosides", "Benzene and substituted derivatives", "Fatty acyl glycosides of mono- and disaccharides", "Hydrocarbon derivatives", "Indanes", "Monosaccharides", "O-glycosyl compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetal", "Alcohol", "Alkyl glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Fatty acyl", "Fatty acyl glycoside", "Fatty acyl glycoside of mono- or disaccharide", "Hydrocarbon derivative", "Indane", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Primary alcohol", "Secondary alcohol"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Riesling wineBeverages, Alcoholic PublicationsShow

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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