Tragacanth

Relevant Data

Food Additives Approved in the United States

Food Additives Approved by WHO:

General Information

Chemical nameTragacanth
E No.E 413
INS.413
CAS number9000-65-1
GroupNo
Component of the group Group I, Additives (Group I)

From webgate.ec.europa.eu

Authorisation of the use of this additive in Food Additives

The additive is authorised to be used in the following category(ies):
category(ies) Individual restriction(s)/exception(s) footnote
  • Table-Top Sweeteners in liquid form (11.4.1)(legislation:1129/2011, applicable as from 01/06/2013)

  • Table-Top Sweeteners in powder form (11.4.2)(legislation:1129/2011, applicable as from 01/06/2013)
  • quantum satis
  • Meat preparations as defined by Regulation (EC) No 853/2004 (8.2)(legislation:601/2014, applicable as from 25/06/2014)
  • quantum satis , only preparations in which ingredients have been injected; meat preparations composed of meat parts that have been handled differently: minced, sliced or processed and that are combined together. Except bifteki, soutzoukaki, kebap, gyros a nd souvlaki

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID16129778
IUPAC Name
InChIInChI=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
Canonical SMILESC1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O
Molecular FormulaC76H52O46
Wikipediatannic acid

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight1701.206
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count46
Rotatable Bond Count31
Complexity3570.0
CACTVS Substructure Key Fingerprint A A A D c f B 8 P g A A A A A A A A A A A A A A A A A A A A A A A A A 0 Y M G D A A A A A A A B V A A A G g A A C A A A D B S w m A M w D o A A B g C I A i D S C A A C C A A k I A A A i A E G i M g d J z K G N R q i e y O l w B U P u Y f K 7 D z O I A A B C A A A Q A B A A A I Q A A C A A A A A A A A A A A = =
Topological Polar Surface Area778.0
Monoisotopic Mass1700.173
Exact Mass1700.173
XLogP3None
XLogP3-AA6.2
Compound Is CanonicalizedFalse
Formal Charge0
Heavy Atom Count122
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.5216
Human Intestinal AbsorptionHIA-0.8347
Caco-2 PermeabilityCaco2-0.8082
P-glycoprotein SubstrateSubstrate0.5264
P-glycoprotein InhibitorNon-inhibitor0.7731
Non-inhibitor0.7529
Renal Organic Cation TransporterNon-inhibitor0.8678
Distribution
Subcellular localizationMitochondria0.7179
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8119
CYP450 2D6 SubstrateNon-substrate0.9007
CYP450 3A4 SubstrateNon-substrate0.6586
CYP450 1A2 InhibitorNon-inhibitor0.9107
CYP450 2C9 InhibitorNon-inhibitor0.7629
CYP450 2D6 InhibitorNon-inhibitor0.9422
CYP450 2C19 InhibitorNon-inhibitor0.8866
CYP450 3A4 InhibitorNon-inhibitor0.8325
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7781
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9611
Non-inhibitor0.8555
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.9499
Fish ToxicityHigh FHMT0.8352
Tetrahymena Pyriformis ToxicityHigh TPT0.9846
Honey Bee ToxicityHigh HBT0.5286
BiodegradationReady biodegradable0.7638
Acute Oral ToxicityIII0.8042
Carcinogenicity (Three-class)Non-required0.7506

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.7414LogS
Caco-2 Permeability-0.5874LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.8451LD50, mol/kg
Fish Toxicity0.3433pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6541pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassPhenylpropanoids and polyketides
ClassTannins
SubclassHydrolyzable tannins
Intermediate Tree NodesNot available
Direct ParentHydrolyzable tannins
Alternative Parents
Molecular FrameworkAromatic heteromonocyclic compounds
SubstituentsHydrolyzable 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
DescriptionThis compound 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.

From ClassyFire