STARCH, FOOD, MODIFIED: HYDROXYPROPYL STARCH

Mainterm	STARCH, FOOD, MODIFIED: HYDROXYPROPYL STARCH
Doc Type	ASP
CAS Reg.No.(or other ID)	9049-76-7
Regnum	175.105 172.892

From www.fda.gov

2D Structure
CID	24847857
IUPAC Name	5-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-5-[3-(2,3-dihydroxy-2-methylpropoxy)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol
InChI	InChI=1S/C31H56O22/c1-11-16(36)17(37)25(14(7-34)48-11)52-29-21(41)19(39)26(15(51-29)8-46-28-20(40)18(38)23(44-3)12(5-32)49-28)53-30-27(47-10-31(2,43)9-35)22(42)24(45-4)13(6-33)50-30/h11-30,32-43H,5-10H2,1-4H3
InChI Key	VYIPQJQYDCRXMM-UHFFFAOYSA-N
Canonical SMILES	CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OCC(C)(CO)O)O)O)O)O
Molecular Formula

From Pubchem

Property Name	Property Value
Molecular Weight	780.767
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	16
Complexity	1090.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 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 k S J E g A A A A A A A A A A A A G g A A C A A A D F S w g A M C C A A A B 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 R E A I A A A A i Q A A F A A A H A A H A 4 C w 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	335.0
Monoisotopic Mass	780.326
Exact Mass	780.326
XLogP3	None
XLogP3-AA	-8.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	53
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	21
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.5000
Human Intestinal Absorption	HIA-	0.8081
Caco-2 Permeability	Caco2-	0.7589
P-glycoprotein Substrate	Substrate	0.6827
P-glycoprotein Inhibitor	Inhibitor	0.6043
P-glycoprotein Inhibitor	Non-inhibitor	0.7410
Renal Organic Cation Transporter	Non-inhibitor	0.8775
Distribution
Subcellular localization	Mitochondria	0.6347
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8549
CYP450 2D6 Substrate	Non-substrate	0.8607
CYP450 3A4 Substrate	Substrate	0.5505
CYP450 1A2 Inhibitor	Non-inhibitor	0.9024
CYP450 2C9 Inhibitor	Non-inhibitor	0.9088
CYP450 2D6 Inhibitor	Non-inhibitor	0.9500
CYP450 2C19 Inhibitor	Non-inhibitor	0.8966
CYP450 3A4 Inhibitor	Non-inhibitor	0.9521
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9563
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9848
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7833
AMES Toxicity	Non AMES toxic	0.8818
Carcinogens	Non-carcinogens	0.9333
Fish Toxicity	Low FHMT	0.9038
Tetrahymena Pyriformis Toxicity	High TPT	0.8896
Honey Bee Toxicity	High HBT	0.6921
Biodegradation	Not ready biodegradable	0.9760
Acute Oral Toxicity	III	0.6516
Carcinogenicity (Three-class)	Non-required	0.6050

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8570	LogS
Caco-2 Permeability	-0.1140	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2879	LD50, mol/kg
Fish Toxicity	2.4381	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2464	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbohydrates and carbohydrate conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Oligosaccharides
Alternative Parents	Acetals Primary alcohols Hydrocarbon derivatives Tertiary alcohols Secondary alcohols Oxanes Oxacyclic compounds Glycerolipids O-glycosyl compounds Dialkyl ethers
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Oligosaccharide - Glycosyl compound - O-glycosyl compound - Glycerolipid - Oxane - Tertiary alcohol - Secondary alcohol - Acetal - Organoheterocyclic compound - Oxacycle - Ether - Dialkyl ether - Primary alcohol - Hydrocarbon derivative - Alcohol - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.