MONOMENTHYL SUCCINATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | MONOMENTHYL SUCCINATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 77341-67-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11219061 |
| IUPAC Name | 4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid |
| InChI | InChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)/t10-,11+,12-/m1/s1 |
| InChI Key | BLILOGGUTRWFNI-GRYCIOLGSA-N |
| Canonical SMILES | CC1CCC(C(C1)OC(=O)CCC(=O)O)C(C)C |
| Molecular Formula | C14H24O4 |
| Wikipedia | (-)-monomenthyl succinate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 256.342 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 298.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 w A A A A A A A A A A A A A A A A G g A A C A A A D R S g g A I C C A A A B g A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A C Q A A E A A A A A A H D w P A O g A A A A A A A A A C A A A I A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 63.6 |
| Monoisotopic Mass | 256.167 |
| Exact Mass | 256.167 |
| XLogP3 | None |
| XLogP3-AA | 3.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 3 |
| 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+ | 0.8104 |
| Human Intestinal Absorption | HIA+ | 0.9495 |
| Caco-2 Permeability | Caco2+ | 0.5456 |
| P-glycoprotein Substrate | Non-substrate | 0.5164 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7152 |
| Inhibitor | 0.5758 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9003 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9301 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8217 |
| CYP450 2D6 Substrate | Non-substrate | 0.8933 |
| CYP450 3A4 Substrate | Substrate | 0.5597 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9513 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8878 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9315 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9505 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8431 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9874 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9140 |
| Non-inhibitor | 0.8763 | |
| AMES Toxicity | Non AMES toxic | 0.8692 |
| Carcinogens | Non-carcinogens | 0.8997 |
| Fish Toxicity | High FHMT | 0.9830 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9976 |
| Honey Bee Toxicity | High HBT | 0.7612 |
| Biodegradation | Ready biodegradable | 0.5000 |
| Acute Oral Toxicity | III | 0.7580 |
| Carcinogenicity (Three-class) | Non-required | 0.7870 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2711 | LogS |
| Caco-2 Permeability | 0.7470 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0601 | LD50, mol/kg |
| Fish Toxicity | 0.9433 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3760 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Menthane monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | P-menthane monoterpenoid - Monocyclic monoterpenoid - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
From ClassyFire