CARVYL PALMITATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | CARVYL PALMITATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 929222-96-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 73425517 |
| IUPAC Name | (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) hexadecanoate |
| InChI | InChI=1S/C26H46O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(27)28-25-21-24(22(2)3)20-19-23(25)4/h19,24-25H,2,5-18,20-21H2,1,3-4H3 |
| InChI Key | OFDWJGZBZOYJCK-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCC(=O)OC1CC(CC=C1C)C(=C)C |
| Molecular Formula | C26H46O2 |
| Wikipedia | carvyl palmitate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 390.652 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 17 |
| Complexity | 463.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 M 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 g A A A A A A A A A A A A A A A A G g A A A A A A D R S g g A I C C A A A B A C I A i D S C A A A A A A g A A A A C A E A A A g A B B I A I Q A C E A A E g A A I I A O I y K C 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 A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 390.35 |
| Exact Mass | 390.35 |
| XLogP3 | None |
| XLogP3-AA | 10.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9009 |
| Human Intestinal Absorption | HIA+ | 0.9954 |
| Caco-2 Permeability | Caco2+ | 0.7949 |
| P-glycoprotein Substrate | Non-substrate | 0.5588 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6460 |
| Non-inhibitor | 0.6201 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8153 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6029 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8858 |
| CYP450 2D6 Substrate | Non-substrate | 0.8602 |
| CYP450 3A4 Substrate | Substrate | 0.6066 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7425 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9308 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8894 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5649 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6750 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6802 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6439 |
| Non-inhibitor | 0.8254 | |
| AMES Toxicity | Non AMES toxic | 0.9221 |
| Carcinogens | Non-carcinogens | 0.7852 |
| Fish Toxicity | High FHMT | 0.9873 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9930 |
| Honey Bee Toxicity | High HBT | 0.8793 |
| Biodegradation | Ready biodegradable | 0.6783 |
| Acute Oral Toxicity | III | 0.8721 |
| Carcinogenicity (Three-class) | Non-required | 0.5755 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2704 | LogS |
| Caco-2 Permeability | 1.3452 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7932 | LD50, mol/kg |
| Fish Toxicity | 0.0483 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6173 | 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 - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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