Beta-apo-8'-carotenal (C 30)

Relevant Data

Food Additives Approved in the United States

Food Additives Approved by WHO:

General Information

Chemical nameBeta-apo-8'-carotenal (C 30)
E No.E 160e
INS.160e
CAS number1107-26-2
GroupNo
Component of the group Group III, Food colours with combined maximum limit (Group III)

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
  • Processed cheese (1.7.5)(legislation:232/2012, applicable as from 01/06/2013)
  • ML = 100 mg/kg , only flavoured processed cheese
  • 33 Maximum individually or for the combination of E 100, E 102, E 120, E 122, E 160e and E 161b
  • Processed fish and fisheries products including molluscs and crustaceans (9.2)(legislation:232/2012, applicable as from 01/06/2013)
  • ML = 100 mg/kg , only fish paste and crustacean paste

  • ML = 250 mg/kg , only precooked crustacean

  • ML = 100 mg/kg , only smoked fish
  • 35 Maximum individually or for the combination of E 100, E 102, E 120, E 122, E 142, E 151, E 160e, E 161b

  • 36 Maximum individually or for the combination of E 100, 102, E 120, E 122, E 129, E 142, E 151, E 160e, E 161b

  • 37 Maximum individually or for the combination of E 100, E 102, E 120, E 151, E 160e
  • Fruit and vegetable preparations excluding compote (4.2.4.1)(legislation:738/2013, applicable as from 20/08/2013)
  • ML = 100 mg/kg , Only seaweed based fish roe analogues

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID5478003
IUPAC Name(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal
InChIInChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+
InChI KeyDFMMVLFMMAQXHZ-DOKBYWHISA-N
Canonical SMILESCC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=O)C)C
Molecular FormulaC30H40O
Wikipediaapocarotenal

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight416.649
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count9
Complexity887.0
CACTVS Substructure Key Fingerprint A A A D c f B 4 I 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 A g A A A A A A A A A A A A A A A A G g A A A A A A D g C g g A I C A A A A A A C I A i h S g A A A A A A g A A A I C A E A A E g I A A I A A Q A A A A A A g A A I g Y M A g M A P 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 A A A A A = =
Topological Polar Surface Area17.1
Monoisotopic Mass416.308
Exact Mass416.308
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count31
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count8
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

Food Additives Biosynthesis/Degradation

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9700
Human Intestinal AbsorptionHIA+0.9972
Caco-2 PermeabilityCaco2+0.7650
P-glycoprotein SubstrateNon-substrate0.5638
P-glycoprotein InhibitorNon-inhibitor0.6986
Non-inhibitor0.6795
Renal Organic Cation TransporterNon-inhibitor0.8117
Distribution
Subcellular localizationLysosome0.5203
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8396
CYP450 2D6 SubstrateNon-substrate0.8698
CYP450 3A4 SubstrateSubstrate0.5865
CYP450 1A2 InhibitorNon-inhibitor0.8525
CYP450 2C9 InhibitorNon-inhibitor0.8872
CYP450 2D6 InhibitorNon-inhibitor0.9536
CYP450 2C19 InhibitorNon-inhibitor0.8739
CYP450 3A4 InhibitorNon-inhibitor0.9546
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7610
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9136
Non-inhibitor0.9110
AMES ToxicityNon AMES toxic0.8519
CarcinogensNon-carcinogens0.6906
Fish ToxicityHigh FHMT0.9484
Tetrahymena Pyriformis ToxicityHigh TPT0.9862
Honey Bee ToxicityHigh HBT0.8142
BiodegradationNot ready biodegradable0.5780
Acute Oral ToxicityIII0.8115
Carcinogenicity (Three-class)Non-required0.5578

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.6107LogS
Caco-2 Permeability1.9884LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.6946LD50, mol/kg
Fish Toxicity-0.0554pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4195pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassPrenol lipids
SubclassTriterpenoids
Intermediate Tree NodesNot available
Direct ParentTriterpenoids
Alternative Parents
Molecular FrameworkAliphatic homomonocyclic compounds
SubstituentsTriterpenoid - Enal - Alpha,beta-unsaturated aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

From ClassyFire