SUCROSE OCTAACETATE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | SUCROSE OCTAACETATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 126-14-7 |
| Regnum |
175.105 172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31340 |
| IUPAC Name | [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate |
| InChI | InChI=1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+/m1/s1 |
| InChI Key | ZIJKGAXBCRWEOL-SAXBRCJISA-N |
| Canonical SMILES | CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Molecular Formula | C28H38O19 |
| Wikipedia | sucrose octaacetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 678.593 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 19 |
| Rotatable Bond Count | 21 |
| Complexity | 1210.0 |
| 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 S A A A A A k A A A A A A A A A A A A A A A A G g A A A A A A C B S w g A M C C A A A B A A I A A C Q C A A A A A A A A A A A A A A A A A A R A A I A A A A i A A A F A A A G 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 | 238.0 |
| Monoisotopic Mass | 678.201 |
| Exact Mass | 678.201 |
| XLogP3 | None |
| XLogP3-AA | -0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 47 |
| Defined Atom Stereocenter Count | 9 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9242 |
| Human Intestinal Absorption | HIA+ | 0.8218 |
| Caco-2 Permeability | Caco2- | 0.5659 |
| P-glycoprotein Substrate | Non-substrate | 0.6423 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6806 |
| Non-inhibitor | 0.5248 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7923 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8347 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8695 |
| CYP450 2D6 Substrate | Non-substrate | 0.8637 |
| CYP450 3A4 Substrate | Non-substrate | 0.5385 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8900 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9610 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9407 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8688 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9518 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8856 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9724 |
| Non-inhibitor | 0.9620 | |
| AMES Toxicity | AMES toxic | 0.5930 |
| Carcinogens | Non-carcinogens | 0.8826 |
| Fish Toxicity | High FHMT | 0.8048 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9689 |
| Honey Bee Toxicity | High HBT | 0.7606 |
| Biodegradation | Not ready biodegradable | 0.9215 |
| Acute Oral Toxicity | III | 0.8030 |
| Carcinogenicity (Three-class) | Non-required | 0.6495 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6243 | LogS |
| Caco-2 Permeability | 0.6259 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1642 | LD50, mol/kg |
| Fish Toxicity | 0.8848 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0257 | 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 | Glycosyl compounds |
| Direct Parent | O-glycosyl compounds |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | O-glycosyl compound - Disaccharide - C-glycosyl compound - Ketal - Oxane - Tetrahydrofuran - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Acetal - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
From ClassyFire