precursor

Showing entry for (+)-Catechin 3-O-glucose

Identification

PhytoHub ID
PHUB000267
Name
(+)-Catechin 3-O-glucose
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
452.412
Monoisotopic Mass
452.131861593
Chemical Formula
C21H24O11
IUPAC Name
2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI Key
YOVYWMDLYSJYPO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-5,15-29H,6-7H2
SMILES
OCC1OC(OC2CC3=C(OC2C2=CC(O)=C(O)C=C2)C=C(O)C=C3O)C(O)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.26e+00 g/l
LogS (ALOGPS)
-2.30
LogP (ALOGPS)
-0.02
Hydrogen Acceptors
11
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
189.52999999999997
Refractivity
106.41300000000003
Polarizability
42.74657466855645
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981083556126551
pKa (strongest acidic)
9.00365037222607
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavan-3-ols

Spectra from Phytohub

Food Sources

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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