Identification

PhytoHub ID
PHUB000304
Name
Digallic acid
Systematic Name
Not Available
Synonyms
  • Gallic acid 3-O-gallate
CAS Number
Not Available
Average Mass
322.225
Monoisotopic Mass
322.032481902
Chemical Formula
C14H10O9
IUPAC Name
digallic acid
InChI Key
COVFEVWNJUOYRL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)
SMILES
OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
2.57e-01 g/l
LogS (ALOGPS)
-3.10
LogP (ALOGPS)
2.28
Hydrogen Acceptors
8
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
164.74999999999997
Refractivity
75.0216
Polarizability
28.997130957258264
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.771491727533871
pKa (strongest acidic)
3.9120399911858206
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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