GLUCONO-DELTA LACTONE
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | GLUCONO-DELTA LACTONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 90-80-2 |
| Regnum |
155.120 133.129 184.1318 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7027 |
| IUPAC Name | (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one |
| InChI | InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 |
| InChI Key | PHOQVHQSTUBQQK-SQOUGZDYSA-N |
| Canonical SMILES | C(C1C(C(C(C(=O)O1)O)O)O)O |
| Molecular Formula | C6H10O6 |
| Wikipedia | gluconolactone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.14 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 1 |
| Complexity | 181.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g O 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 k 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 A C A A A B g A I A A C Q C A I A A A A A A A A A A A F A A A A B E B Y A A A A C Q A A F I A A D A A H K b A R 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 | 107.0 |
| Monoisotopic Mass | 178.048 |
| Exact Mass | 178.048 |
| XLogP3 | None |
| XLogP3-AA | -2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.5748 |
| Human Intestinal Absorption | HIA- | 0.6673 |
| Caco-2 Permeability | Caco2- | 0.8709 |
| P-glycoprotein Substrate | Non-substrate | 0.6469 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9477 |
| Non-inhibitor | 0.9759 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8928 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7488 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8421 |
| CYP450 2D6 Substrate | Non-substrate | 0.8852 |
| CYP450 3A4 Substrate | Non-substrate | 0.6784 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9831 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9724 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9668 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9771 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9594 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9800 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9764 |
| Non-inhibitor | 0.9507 | |
| AMES Toxicity | Non AMES toxic | 0.5908 |
| Carcinogens | Non-carcinogens | 0.9631 |
| Fish Toxicity | Low FHMT | 0.9283 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8578 |
| Honey Bee Toxicity | High HBT | 0.6506 |
| Biodegradation | Ready biodegradable | 0.9489 |
| Acute Oral Toxicity | IV | 0.6078 |
| Carcinogenicity (Three-class) | Non-required | 0.7691 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.6782 | LogS |
| Caco-2 Permeability | -0.2868 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.0920 | LD50, mol/kg |
| Fish Toxicity | 2.3991 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2167 | 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 | Monosaccharides - Hexoses |
| Direct Parent | Gluconolactones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Gluconolactone - Delta valerolactone - Delta_valerolactone - Oxane - Carboxylic acid ester - Lactone - Secondary alcohol - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid derivative - Polyol - Hydrocarbon derivative - Organic oxide - Alcohol - Primary alcohol - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as gluconolactones. These are polyhydroxy acids containing a gluconolactone molecule, which is characterized by a tetrahydropyran substituted by three hydroxyl groups, one ketone group, and one hydroxymethyl group. |
From ClassyFire
Targets
- General Function:
- Transferase activity
- Specific Function:
- LPH splits lactose in the small intestine.
- Gene Name:
- LCT
- Uniprot ID:
- P09848
- Molecular Weight:
- 218584.77 Da
From T3DB