ALGINIC ACID
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | ALGINIC ACID |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 9005-32-7 |
| Regnum |
184.1011 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 46705306 |
| IUPAC Name | (2R,4R,5S,6S)-3-[(2R,3S,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxane-2-carboxylic acid |
| InChI | InChI=1S/C14H22O12/c1-3-4(15)5(16)9(11(24-3)13(21)22)25-14-7(18)6(17)8(23-2)10(26-14)12(19)20/h3-11,14-18H,1-2H3,(H,19,20)(H,21,22)/t3-,4+,5+,6+,7-,8-,9?,10-,11+,14+/m0/s1 |
| InChI Key | XJKJWTWGDGIQRH-IOPJEYNBSA-N |
| Canonical SMILES | CC1C(C(C(C(O1)C(=O)O)OC2C(C(C(C(O2)C(=O)O)OC)O)O)O)O |
| Molecular Formula | C14H22O12 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 382.318 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 5 |
| Complexity | 526.0 |
| 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 k S 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 w g A M C 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 R E B Y A A A Q i Q A A F I A A H A A H K 7 C 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 | 192.0 |
| Monoisotopic Mass | 382.111 |
| Exact Mass | 382.111 |
| XLogP3 | None |
| XLogP3-AA | -3.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Defined Atom Stereocenter Count | 9 |
| Undefined Atom Stereocenter Count | 1 |
| 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- | 0.6333 |
| Human Intestinal Absorption | HIA- | 0.6882 |
| Caco-2 Permeability | Caco2- | 0.5576 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6902 |
| Non-inhibitor | 0.7874 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9090 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8062 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8451 |
| CYP450 2D6 Substrate | Non-substrate | 0.9121 |
| CYP450 3A4 Substrate | Non-substrate | 0.6358 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9572 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9659 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9330 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9291 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9438 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9453 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9854 |
| Non-inhibitor | 0.9449 | |
| AMES Toxicity | Non AMES toxic | 0.8164 |
| Carcinogens | Non-carcinogens | 0.9332 |
| Fish Toxicity | High FHMT | 0.6257 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8979 |
| Honey Bee Toxicity | High HBT | 0.6453 |
| Biodegradation | Not ready biodegradable | 0.8685 |
| Acute Oral Toxicity | III | 0.6423 |
| Carcinogenicity (Three-class) | Non-required | 0.6564 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7182 | LogS |
| Caco-2 Permeability | 0.0328 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1800 | LD50, mol/kg |
| Fish Toxicity | 1.6584 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2926 | 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 | Sugar acids and derivatives - Glucuronic acid derivatives - Glucuronides |
| Direct Parent | O-glucuronides |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | 1-o-glucuronide - O-glucuronide - Disaccharide - Glycosyl compound - O-glycosyl compound - Dicarboxylic acid or derivatives - Oxane - Pyran - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Ether - Acetal - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Carbonyl group - Alcohol - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. |
From ClassyFire