TANNIC ACID (CED0001130)

Record Information
Version1.0
Creation Date2016-05-19 02:28:03 UTC
Update Date2026-05-14 19:05:33 UTC
Accession NumberCHEM007606
Identification
Common NameTANNIC ACID
ClassSmall Molecule
Description
TANNIC ACID belongs to the hydrolyzable tannins, a subclass of tannins within the organic compounds. With an average molecular weight of 1,701 g/mol, TANNIC ACID is a heavy molecule with the chemical formula C76H52O46. It is classified within the superclass of phenylpropanoids and polyketides. In industrial applications, this compound serves a wide variety of roles. It is utilized as an astringent, deodorizer, corrosion inhibitor, and dye. Additionally, it is used as a fragrance, a pH regulating agent, and as a flavouring and nutrient. It also functions as processing aids not otherwise specified. TANNIC ACID is recorded as being found in or released from several sources. These include electrical and electronic equipment, specifically antennas and amplifiers, as well as building and construction materials, including roofs, floors, ceilings, and tents or canopies. Regarding its biological activity, TANNIC ACID has one recorded protein target, acting as a blocker of Anoctamin-1 (ANO1).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TANNateGenerator
Acids, tannicMeSH
Tannic acidsMeSH
TanninsMeSH
Acid, tannicMeSH
e181ChEMBL
2,3-Dihydroxy-5-({[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]oxan-2-yl]methoxy}carbonyl)phenyl 3,4,5-trihydroxybenzoic acidGenerator
Tannic acidMeSH
Chemical FormulaC76H52O46
Average Molecular Mass1701.206 g/mol
Monoisotopic Mass1700.173 g/mol
CAS Registry Number1401-55-4
IUPAC Name2,3-dihydroxy-5-({[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]oxan-2-yl]methoxy}carbonyl)phenyl 3,4,5-trihydroxybenzoate
Traditional Name2,3-dihydroxy-5-({[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]oxan-2-yl]methoxy}carbonyl)phenyl 3,4,5-trihydroxybenzoate
SMILES[H][C@]1(COC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)O[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@]([H])(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@]1([H])OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1
InChI IdentifierInChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1
InChI KeyLRBQNJMCXXYXIU-PPKXGCFTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassHydrolyzable tannins
Direct ParentHydrolyzable tannins
Alternative Parents
Substituents
  • Hydrolyzable tannin
  • Depside backbone
  • Galloyl ester
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Dihydroxybenzoic acid
  • Phenol ester
  • Benzoate ester
  • Benzenetriol
  • Benzoic acid or derivatives
  • Pyrogallol derivative
  • Phenoxy compound
  • Catechol
  • Benzoyl
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Polyol
  • Acetal
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.41 g/LALOGPS
logP4.73ALOGPS
logP13.51ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)7.61ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count36ChemAxon
Hydrogen Donor Count25ChemAxon
Polar Surface Area777.98 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity393.57 m³·mol⁻¹ChemAxon
Polarizability159.31 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
490Personal care & cosmeticsNot Available
495CeilingsBuilding & ConstructionNot Available
497FloorsBuilding & ConstructionNot Available
499RoofsBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
Pathways
1 pathway
Tannic acid Drug Metabolism Action Pathway
Tannic acid Drug Metabolism Action Pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureLeukotriene C4 synthaseA6XA80Cavia porcellusPredicted (SEA)0.0778492
Anthrax toxin receptor 2 structureClick to view 3D structureAnthrax toxin receptor 2P58335HumansPredicted (SEA)0.0778492
Dipeptidyl peptidase 1 structureClick to view 3D structureDipeptidyl peptidase 1P53634HumansPredicted (SEA)0.0778492
Click to view 3D structureSqualene monooxygenaseP52020Rattus norvegicusPredicted (SEA)0.0778492
Click to view 3D structureEctonucleoside triphosphate diphosphohydrolase 1P55772Mus musculusPredicted (SEA)0.0778492
Click to view 3D structureNS3A3EZJ3Hepatitis C virusPredicted (SEA)0.622794
Beta-secretase 1 structureClick to view 3D structureBeta-secretase 1P56817HumansPredicted (SEA)26.1573
Plasminogen activator inhibitor 1 structureClick to view 3D structurePlasminogen activator inhibitor 1P05121HumansPredicted (SEA)0.0778492
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)32.541
Mitogen-activated protein kinase 14 structureClick to view 3D structureMitogen-activated protein kinase 14Q16539HumansPredicted (SEA)126.038
Click to view 3D structureGenome polyproteinP03313Coxsackievirus B3 (strain Nancy)Predicted (SEA)0.0778492
Tyrosine-protein kinase Fyn structureClick to view 3D structureTyrosine-protein kinase FynP06241HumansPredicted (SEA)189.018
Click to view 3D structureLarge T antigenP03070Simian virus 40Predicted (SEA)5.60514
Solute carrier organic anion transporter family member 1B1 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B1Q9Y6L6HumansPredicted (SEA)6.53933
Solute carrier organic anion transporter family member 1B3 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B3Q9NPD5HumansPredicted (SEA)3.81461
Click to view 3D structureCarbonic anhydraseQ2PCB5Dicentrarchus labraxPredicted (SEA)0.544945
Click to view 3D structureAldo-keto reductase family 1 member B1P07943Rattus norvegicusPredicted (SEA)18.2946
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)424.2
Click to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P12530Oryctolagus cuniculusPredicted (SEA)3.73676
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)229.655
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)528.051
Click to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)7.47353
Transmembrane protease serine 2 structureClick to view 3D structureTransmembrane protease serine 2O15393HumansPredicted (SEA)37.5233
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)396.253
cGMP-specific 3',5'-cyclic phosphodiesterase structureClick to view 3D structurecGMP-specific 3',5'-cyclic phosphodiesteraseO76074HumansPredicted (SEA)39.9366
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID16129778
Kegg Compound IDC17409
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References