ASCORBYL STEARATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | ASCORBYL STEARATE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 25395-66-8 |
| Regnum |
166.110 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 54725318 |
| IUPAC Name | [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] octadecanoate |
| InChI | InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h19,23,25,27-28H,2-18H2,1H3/t19-,23+/m0/s1 |
| InChI Key | LITUBCVUXPBCGA-WMZHIEFXSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCCC(=O)OCC(C1C(=C(C(=O)O1)O)O)O |
| Molecular Formula | C24H42O7 |
| Wikipedia | ascorbyl stearate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 442.593 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 20 |
| Complexity | 544.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 O A A A A A A A A A A A A A A A A A A A A Q A A A A A A A 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 g g A I C C A A A B g C I A A D Q C A I A A A A g I A A A C A F A A E g B F B I A I A A C U A A F w A A L I Q P I y K C 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 | 113.0 |
| Monoisotopic Mass | 442.293 |
| Exact Mass | 442.293 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Defined Atom Stereocenter Count | 2 |
| 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+ | 0.6686 |
| Human Intestinal Absorption | HIA+ | 0.6855 |
| Caco-2 Permeability | Caco2- | 0.6922 |
| P-glycoprotein Substrate | Substrate | 0.7313 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7257 |
| Non-inhibitor | 0.7822 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8767 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7830 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8169 |
| CYP450 2D6 Substrate | Non-substrate | 0.8612 |
| CYP450 3A4 Substrate | Substrate | 0.5341 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7344 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8583 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8980 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7512 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7771 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9190 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9170 |
| Non-inhibitor | 0.6100 | |
| AMES Toxicity | Non AMES toxic | 0.9029 |
| Carcinogens | Non-carcinogens | 0.9502 |
| Fish Toxicity | High FHMT | 0.9689 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9995 |
| Honey Bee Toxicity | High HBT | 0.7205 |
| Biodegradation | Ready biodegradable | 0.9124 |
| Acute Oral Toxicity | III | 0.6466 |
| Carcinogenicity (Three-class) | Non-required | 0.7575 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1335 | LogS |
| Caco-2 Permeability | -0.2797 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9983 | LD50, mol/kg |
| Fish Toxicity | 1.3595 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0226 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Fatty acid ester - 2-furanone - Dicarboxylic acid or derivatives - Dihydrofuran - Enoate ester - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Enediol - Lactone - Secondary alcohol - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organic oxygen compound - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire