Identification

PhytoHub ID
PHUB001050
Name
3'-O-Methyl-(-)-epicatechin 5-O-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
384.36
Monoisotopic Mass
384.051503269
Chemical Formula
C16H16O9S
IUPAC Name
3'-methylepicatechin-5-sulfate
InChI Key
ZFUHNDPCTCXKQO-MLGOLLRUSA-N
InChI Identifier
InChI=1S/C16H16O9S/c1-23-15-4-8(2-3-11(15)18)16-12(19)7-10-13(24-16)5-9(17)6-14(10)25-26(20,21)22/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1
SMILES
[H][[email protected]@]1(O)CC2=C(O[[email protected]]1([H])C1=CC(OC)=C(O)C=C1)C=C(O)C=C2OS(O)(=O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.03e+00 g/l
LogS (ALOGPS)
-2.57
LogP (ALOGPS)
0.06
Hydrogen Acceptors
8
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
142.75
Refractivity
88.4738
Polarizability
35.92499976323155
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.3097578068921245
pKa (strongest acidic)
-2.2998193150240245
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavanolsShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
(-)-Epicatechin 3'-O-Methyl-(-)-epicatechin 5-O-sulfatehuman ratplasma (major), urine (major)host metabolismC16H16O9S384.051503269 Publications
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