precursor

Showing entry for Pallidol 3, 3''-diglucoside

Identification

PhytoHub ID
PHUB000331
Name
Pallidol 3, 3''-diglucoside
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[7.7.0.0²,⁷.0¹⁰,¹⁵]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
MOLSDFPDBSMILESInChI

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)
-3.6789465892551743
pKa (strongest acidic)
9.223314669730149
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Taxonomy

Family
Polyphenols
Class
Stilbenes
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
Riesling wineBeverages, Alcoholic PublicationsShow

Metabolism

No metabolism information available

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