Identification

PhytoHub ID
PHUB001520
Name
Mono-hydroxylated pterostilbene glucuronide
Synonyms
Not Available
CAS Number
Not Available
Average Mass
448.424
Monoisotopic Mass
448.136946973
Chemical Formula
C22H24O10
IUPAC Name
6-{4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
LPRSJGJBLFALLO-ONEGZZNKSA-N
InChI Identifier
InChI=1S/C22H24O10/c1-29-13-7-12(8-14(10-13)30-2)4-3-11-5-6-16(15(23)9-11)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h3-10,17-20,22-26H,1-2H3,(H,27,28)/b4-3+
SMILES
COC1=CC(\C=C\C2=CC(O)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)=CC(OC)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
3.49e-01 g/l
LogS (ALOGPS)
-3.11
LogP (ALOGPS)
1.59
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
7
Polar Surface Area
155.14000000000001
Refractivity
110.41279999999998
Polarizability
45.0616573559199
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868279752815125
pKa (strongest acidic)
3.071607323395726
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Precursor Taxonomy

PrecursorFamilyClassSub-class
PterostilbenePolyphenolsStilbenesNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluids
Pterostilbene Mono-hydroxylated pterostilbene glucuronidemouseurine Publications
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