ETHYL VANILLIN BETA-D-GLUCOPYRANOSIDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ETHYL VANILLIN BETA-D-GLUCOPYRANOSIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 122397-96-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11163251 |
| IUPAC Name | 3-ethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde |
| InChI | InChI=1S/C15H20O8/c1-2-21-10-5-8(6-16)3-4-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h3-6,11-15,17-20H,2,7H2,1H3/t11-,12-,13+,14-,15-/m1/s1 |
| InChI Key | SWESETWDPGZBCR-UXXRCYHCSA-N |
| Canonical SMILES | CCOC1=C(C=CC(=C1)C=O)OC2C(C(C(C(O2)CO)O)O)O |
| Molecular Formula | C15H20O8 |
| Wikipedia | ethyl vanillin β-D-glucopyranoside |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 328.317 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Complexity | 379.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 0 Q A A A A A A A A A A B A A A A G g A A C A A A D B S w m A M y D o A A B g C I A i h S g A A C C A A k I A A I i A E G i M g d N j K E N R q i e S K l w B E P q Y f K 7 B z O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 126.0 |
| Monoisotopic Mass | 328.116 |
| Exact Mass | 328.116 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 5 |
| 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- | 0.7622 |
| Human Intestinal Absorption | HIA+ | 0.5907 |
| Caco-2 Permeability | Caco2- | 0.8303 |
| P-glycoprotein Substrate | Substrate | 0.7088 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7288 |
| Non-inhibitor | 0.9075 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8626 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7483 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7580 |
| CYP450 2D6 Substrate | Non-substrate | 0.8801 |
| CYP450 3A4 Substrate | Non-substrate | 0.6067 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8258 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8140 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9479 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8543 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9038 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6162 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9600 |
| Non-inhibitor | 0.7155 | |
| AMES Toxicity | Non AMES toxic | 0.5750 |
| Carcinogens | Non-carcinogens | 0.9345 |
| Fish Toxicity | High FHMT | 0.7386 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9647 |
| Honey Bee Toxicity | High HBT | 0.5816 |
| Biodegradation | Ready biodegradable | 0.7874 |
| Acute Oral Toxicity | III | 0.7399 |
| Carcinogenicity (Three-class) | Non-required | 0.7048 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3181 | LogS |
| Caco-2 Permeability | -0.3975 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9253 | LD50, mol/kg |
| Fish Toxicity | 1.5721 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2439 | 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 | Phenolic glycosides |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenolic glycoside - Hexose monosaccharide - O-glycosyl compound - Phenoxy compound - Benzaldehyde - Benzoyl - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Monosaccharide - Benzenoid - Oxane - Secondary alcohol - Organoheterocyclic compound - Ether - Oxacycle - Acetal - Polyol - Aldehyde - Alcohol - Hydrocarbon derivative - Organic oxide - Primary alcohol - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
From ClassyFire