DEXTRIN
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | DEXTRIN |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 9004-53-9 |
| Regnum |
172.892 184.1277 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62698 |
| IUPAC Name | (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| InChI | InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1 |
| InChI Key | FYGDTMLNYKFZSV-MRCIVHHJSA-N |
| Canonical SMILES | C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O |
| Molecular Formula | C18H32O16 |
| Wikipedia | Dextrin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 504.438 |
| Hydrogen Bond Donor Count | 11 |
| Hydrogen Bond Acceptor Count | 16 |
| Rotatable Bond Count | 7 |
| Complexity | 641.0 |
| 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 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 Area | 269.0 |
| Monoisotopic Mass | 504.169 |
| Exact Mass | 504.169 |
| XLogP3 | None |
| XLogP3-AA | -6.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Defined Atom Stereocenter Count | 13 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6207 |
| Human Intestinal Absorption | HIA- | 0.8748 |
| Caco-2 Permeability | Caco2- | 0.8836 |
| P-glycoprotein Substrate | Non-substrate | 0.5394 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7589 |
| Non-inhibitor | 0.9142 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8144 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7116 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8451 |
| CYP450 2D6 Substrate | Non-substrate | 0.8853 |
| CYP450 3A4 Substrate | Non-substrate | 0.6580 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9610 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9376 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9399 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9083 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9645 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8898 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9517 |
| Non-inhibitor | 0.8283 | |
| AMES Toxicity | Non AMES toxic | 0.8628 |
| Carcinogens | Non-carcinogens | 0.9551 |
| Fish Toxicity | Low FHMT | 0.8951 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7547 |
| Honey Bee Toxicity | High HBT | 0.6701 |
| Biodegradation | Not ready biodegradable | 0.6632 |
| Acute Oral Toxicity | IV | 0.6266 |
| Carcinogenicity (Three-class) | Non-required | 0.6495 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2124 | LogS |
| Caco-2 Permeability | -0.6854 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.0242 | LD50, mol/kg |
| Fish Toxicity | 2.2543 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4394 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| 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 | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Oligosaccharide - O-glycosyl compound - Glycosyl compound - Oxane - Secondary alcohol - Hemiacetal - Oxacycle - Organoheterocyclic compound - Polyol - Acetal - Hydrocarbon derivative - Primary alcohol - 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. |
From ClassyFire