ARABINOGALACTAN

General Information

MaintermARABINOGALACTAN
Doc TypeASP
CAS Reg.No.(or other ID)9036-66-2
Regnum 172.230
172.610

From www.fda.gov

Computed Descriptors

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2D Structure
CID24847856
IUPAC Name4-[6-[(3,5-dihydroxy-4-methoxyoxan-2-yl)oxymethyl]-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
InChIInChI=1S/C20H36O14/c1-7-11(23)18(12(24)9(4-21)32-7)34-20-15(27)17(29-3)13(25)10(33-20)6-31-19-14(26)16(28-2)8(22)5-30-19/h7-27H,4-6H2,1-3H3
InChI KeySATHPVQTSSUFFW-UHFFFAOYSA-N
Canonical SMILESCC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)OC)O)O)OC)O)O
Molecular FormulaC20H36O14

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight500.494
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Complexity626.0
CACTVS Substructure Key Fingerprint A A A D c f B 4 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 k S J 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 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 Area206.0
Monoisotopic Mass500.211
Exact Mass500.211
XLogP3None
XLogP3-AA-4.2
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count34
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count14
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-0.5638
Human Intestinal AbsorptionHIA-0.7981
Caco-2 PermeabilityCaco2-0.7347
P-glycoprotein SubstrateSubstrate0.5376
P-glycoprotein InhibitorInhibitor0.5206
Inhibitor0.6568
Renal Organic Cation TransporterNon-inhibitor0.8203
Distribution
Subcellular localizationMitochondria0.6251
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8369
CYP450 2D6 SubstrateNon-substrate0.8671
CYP450 3A4 SubstrateSubstrate0.5086
CYP450 1A2 InhibitorNon-inhibitor0.9555
CYP450 2C9 InhibitorNon-inhibitor0.9305
CYP450 2D6 InhibitorNon-inhibitor0.9308
CYP450 2C19 InhibitorNon-inhibitor0.9234
CYP450 3A4 InhibitorNon-inhibitor0.9606
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9228
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9513
Non-inhibitor0.7723
AMES ToxicityNon AMES toxic0.8950
CarcinogensNon-carcinogens0.9383
Fish ToxicityLow FHMT0.9457
Tetrahymena Pyriformis ToxicityHigh TPT0.8709
Honey Bee ToxicityHigh HBT0.7121
BiodegradationNot ready biodegradable0.9358
Acute Oral ToxicityIII0.6397
Carcinogenicity (Three-class)Non-required0.7089

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.3150LogS
Caco-2 Permeability-0.0059LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.1585LD50, mol/kg
Fish Toxicity2.7092pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1579pIGC50, 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 - O-glycosyl compound - Glycosyl compound - Oxane - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Acetal - Hydrocarbon derivative - Primary alcohol - 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