N-GLUCONYL ETHANOLAMINE PHOSPHATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | N-GLUCONYL ETHANOLAMINE PHOSPHATE |
| FEMA Number | 4255 |
| CAS Reg.No.(or other ID) | 791807-20-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71587802 |
| IUPAC Name | 2-[[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl dihydrogen phosphate |
| InChI | InChI=1S/C8H18NO10P/c10-3-4(11)5(12)6(13)7(14)8(15)9-1-2-19-20(16,17)18/h4-7,10-14H,1-3H2,(H,9,15)(H2,16,17,18)/t4-,5+,6+,7-/m1/s1 |
| InChI Key | JNXDTQSHHDGYGF-JRTVQGFMSA-N |
| Canonical SMILES | C(COP(=O)(O)O)NC(=O)C(C(C(C(CO)O)O)O)O |
| Molecular Formula | C8H18NO10P |
| Wikipedia | N-gluconyl ethanolamine phosphate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 319.203 |
| Hydrogen Bond Donor Count | 8 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 9 |
| Complexity | 346.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y P A I 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 A A A A A A A A A A H g A Q C C A A C B T h g A Y A A A L A A x A I Q A E Q E I I A A A A A A A A A A I F I A A A D E B Y A g A A E Q A A H N g C R A A H 6 f A Z 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 | 197.0 |
| Monoisotopic Mass | 319.067 |
| Exact Mass | 319.067 |
| XLogP3 | None |
| XLogP3-AA | -5.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Defined Atom Stereocenter Count | 4 |
| 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+ | 0.7972 |
| Human Intestinal Absorption | HIA- | 0.9661 |
| Caco-2 Permeability | Caco2- | 0.6937 |
| P-glycoprotein Substrate | Non-substrate | 0.6512 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7558 |
| Non-inhibitor | 0.8290 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9372 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7592 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7847 |
| CYP450 2D6 Substrate | Non-substrate | 0.8054 |
| CYP450 3A4 Substrate | Non-substrate | 0.6199 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8015 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8780 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9301 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8318 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8909 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9471 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9545 |
| Non-inhibitor | 0.8321 | |
| AMES Toxicity | Non AMES toxic | 0.5547 |
| Carcinogens | Non-carcinogens | 0.8656 |
| Fish Toxicity | Low FHMT | 0.8669 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6044 |
| Honey Bee Toxicity | Low HBT | 0.5657 |
| Biodegradation | Ready biodegradable | 0.7997 |
| Acute Oral Toxicity | III | 0.5624 |
| Carcinogenicity (Three-class) | Non-required | 0.6310 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0629 | LogS |
| Caco-2 Permeability | -1.0242 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0741 | LD50, mol/kg |
| Fish Toxicity | 2.0454 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2284 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic phosphoric acids and derivatives |
| Subclass | Phosphate esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phosphoethanolamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Phosphoethanolamine - Monoalkyl phosphate - Fatty amide - Monosaccharide - N-acyl-amine - Alkyl phosphate - Fatty acyl - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Polyol - Carboxylic acid derivative - Primary alcohol - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as phosphoethanolamines. These are compounds containing a phosphate linked to the second carbon of an ethanolamine. |
From ClassyFire