CAROB BEAN GUM

Relevant Data

Synonyms:	ALGAROBA, LOCUST BEAN GUM
CAS number:	9000-40-2
FEMA number:	2648
INS:	410
Functional Class:	Food Additives EMULSIFIER STABILIZER THICKENER

From apps.who.int

Evaluation year:	2016
Meeting:	82
Specs Code:	R
Comments:	The Committee concluded that the available studies are not sufficient for the evaluation of carob bean gum for use in infant formula at the proposed use level. The Committee requests toxicological data from studies in neonatal animals, adequate to evaluate the safety for use in infant formula, to complete the evaluation.
Report:	TRS 1000-JECFA 82/21
Specification:	FAO JECFA Monographs 19/9

From apps.who.int

Number	Food Category	Max Level	Notes
14.1.5	Coffee, coffee substitutes, tea, herbal infusions, and other hot cereal and grain beverages, excluding cocoa	GMP	Note 160
13.2	Complementary foods for infants and young children	2,000 mg/kg	Note 271,Note 272
09.2.4.1	Cooked fish and fish products	GMP	Note 241
06.4.2	Dried pastas and noodles and like products	GMP	Note 256
01.2.1.2	Fermented milks (plain), heat-treated after fermentation	GMP	Note 234
01.2.1.1	Fermented milks (plain), not heat-treated after fermentation	GMP	Note 234,Note 235
13.1.2	Follow-up formulae	1,000 mg/kg	Note 72
13.1.3	Formulae for special medical purposes for infants	1,000 mg/kg	Note 72
08.1.2	Fresh meat, poultry, and game, comminuted	GMP	Note 281
06.4.1	Fresh pastas and noodles and like products	GMP	Note 211
09.2.4.3	Fried fish and fish products, including mollusks, crustaceans, and echinoderms	GMP	Note 41
09.2.2	Frozen battered fish, fish fillets, and fish products, including mollusks, crustaceans, and echinoderms	GMP	Note 177
09.2.1	Frozen fish, fish fillets, and fish products, including mollusks, crustaceans, and echinoderms	GMP	Note XS92,Note XS190,Note XS315,Note XS95,Note XS312,Note XS36,Note 391,Note XS292,Note XS191
13.1.1	Infant formulae	1,000 mg/kg	Note 72
11.4	Other sugars and syrups (e.g. xylose, maple syrup, sugar toppings)	GMP	Note 258
01.4.1	Pasteurized cream (plain)	GMP	Note 236

From www.fao.org

2D Structure
CID	5708313
IUPAC Name	ethyl (2Z)-2-chloro-2-(phenylhydrazinylidene)acetate
InChI	InChI=1S/C10H11ClN2O2/c1-2-15-10(14)9(11)13-12-8-6-4-3-5-7-8/h3-7,12H,2H2,1H3/b13-9-
InChI Key	LZCJYKSOIZQABU-LCYFTJDESA-N
Canonical SMILES	CCOC(=O)C(=NNC1=CC=CC=C1)Cl
Molecular Formula	C10H11ClN2O2

From Pubchem

Property Name	Property Value
Molecular Weight	226.66
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Complexity	238.0
CACTVS Substructure Key Fingerprint	A A A D c c B z M A A E A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A H g I Y A A A A C A q h k A I y y I B i B A C o A C T y S A S S B A A g A g A Y i A A A Z Y h I I C K A k Z G C I A B g m A A I y A c Q 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 A A A A = =
Topological Polar Surface Area	50.7
Monoisotopic Mass	226.051
Exact Mass	226.051
XLogP3	None
XLogP3-AA	4.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9587
Human Intestinal Absorption	HIA+	0.9958
Caco-2 Permeability	Caco2+	0.5942
P-glycoprotein Substrate	Non-substrate	0.8501
P-glycoprotein Inhibitor	Non-inhibitor	0.8512
P-glycoprotein Inhibitor	Non-inhibitor	0.9113
Renal Organic Cation Transporter	Non-inhibitor	0.8343
Distribution
Subcellular localization	Mitochondria	0.8958
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7414
CYP450 2D6 Substrate	Non-substrate	0.8299
CYP450 3A4 Substrate	Non-substrate	0.6435
CYP450 1A2 Inhibitor	Inhibitor	0.9497
CYP450 2C9 Inhibitor	Non-inhibitor	0.6329
CYP450 2D6 Inhibitor	Non-inhibitor	0.8620
CYP450 2C19 Inhibitor	Inhibitor	0.5725
CYP450 3A4 Inhibitor	Non-inhibitor	0.6636
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5133
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9383
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9313
AMES Toxicity	Non AMES toxic	0.5579
Carcinogens	Carcinogens	0.7820
Fish Toxicity	High FHMT	0.9898
Tetrahymena Pyriformis Toxicity	High TPT	0.9983
Honey Bee Toxicity	Low HBT	0.7610
Biodegradation	Not ready biodegradable	0.9925
Acute Oral Toxicity	III	0.6561
Carcinogenicity (Three-class)	Non-required	0.5449

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-3.9221	LogS
Caco-2 Permeability	1.3437	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4607	LD50, mol/kg
Fish Toxicity	0.5997	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1004	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylhydrazines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylhydrazines
Alternative Parents	Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Alpha-halocarboxylic acid derivatives Hydrazones Carbonyl compounds Organochlorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylhydrazine - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Hydrazone - Monocarboxylic acid or derivatives - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylhydrazines. These are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.

From ClassyFire