Hydrogenated starch hydrolysate

General Information

MaintermHydrogenated starch hydrolysate
CAS Reg.No.(or other ID)68425-17-2
Regnum

From www.fda.gov

Computed Descriptors

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2D Structure
CID91932559
IUPAC Name(2S,4R,5R)-4-[(2R,3R,4R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
InChIInChI=1S/C18H34O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h5-30H,1-4H2/t5-,6+,7+,8?,9?,10+,11-,12+,13+,14+,15+,16?,17+,18+/m0/s1
InChI KeyXJCCHWKNFMUJFE-LHGMTSDLSA-N
Canonical SMILESC(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(C(CO)O)C(C(CO)O)O)CO)O)O)O)O
Molecular FormulaC18H34O16

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight506.454
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Complexity598.0
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 A A A A A A A A A A A A A A A G g A A C A A A C B S w g A M A 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 Y A 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 Area280.0
Monoisotopic Mass506.185
Exact Mass506.185
XLogP3None
XLogP3-AA-7.4
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count34
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count3
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+0.5297
Human Intestinal AbsorptionHIA-0.8480
Caco-2 PermeabilityCaco2-0.8886
P-glycoprotein SubstrateSubstrate0.5191
P-glycoprotein InhibitorNon-inhibitor0.7260
Non-inhibitor0.9089
Renal Organic Cation TransporterNon-inhibitor0.8502
Distribution
Subcellular localizationMitochondria0.6424
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8449
CYP450 2D6 SubstrateNon-substrate0.8853
CYP450 3A4 SubstrateNon-substrate0.6647
CYP450 1A2 InhibitorNon-inhibitor0.9631
CYP450 2C9 InhibitorNon-inhibitor0.9621
CYP450 2D6 InhibitorNon-inhibitor0.9379
CYP450 2C19 InhibitorNon-inhibitor0.9398
CYP450 3A4 InhibitorNon-inhibitor0.9683
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9472
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9594
Non-inhibitor0.8020
AMES ToxicityNon AMES toxic0.9304
CarcinogensNon-carcinogens0.9560
Fish ToxicityLow FHMT0.8653
Tetrahymena Pyriformis ToxicityLow TPT0.6981
Honey Bee ToxicityHigh HBT0.6597
BiodegradationNot ready biodegradable0.6059
Acute Oral ToxicityIV0.5607
Carcinogenicity (Three-class)Non-required0.6764

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-0.2021LogS
Caco-2 Permeability-0.7588LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.1640LD50, mol/kg
Fish Toxicity2.3810pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.4043pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassCarbohydrates and carbohydrate conjugates
Intermediate Tree NodesNot available
Direct ParentOligosaccharides
Alternative Parents
Molecular FrameworkAliphatic heteromonocyclic compounds
SubstituentsOligosaccharide - Fatty acyl glycoside - Alkyl glycoside - Glycosyl compound - O-glycosyl compound - Fatty alcohol - Fatty acyl - Sugar alcohol - Oxane - Secondary alcohol - Organoheterocyclic compound - Acetal - Oxacycle - Polyol - Alcohol - Hydrocarbon derivative - Primary alcohol - Aliphatic heteromonocyclic compound
DescriptionThis 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.

From ClassyFire