METHYL JASMONATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | METHYL JASMONATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 1211-29-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5281929 |
| IUPAC Name | methyl 2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate |
| InChI | InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 |
| InChI Key | GEWDNTWNSAZUDX-WQMVXFAESA-N |
| Canonical SMILES | CCC=CCC1C(CCC1=O)CC(=O)OC |
| Molecular Formula | C13H20O3 |
| Wikipedia | methyl jasmonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 224.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 281.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M A A A A A A A A A A A A A A A A A A A A Y A A A A A A 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 Q S A g A I C C A A A B A C I A K D S C A A A A A A g A A A I C A E A A A g A A B I A A Q A A A A A E g A A I A A O I z q C u g A A A A A A A A A A A A A A A A A A A A A A A C A A A A A = = |
| Topological Polar Surface Area | 43.4 |
| Monoisotopic Mass | 224.141 |
| Exact Mass | 224.141 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9566 |
| Human Intestinal Absorption | HIA+ | 0.9932 |
| Caco-2 Permeability | Caco2+ | 0.7075 |
| P-glycoprotein Substrate | Non-substrate | 0.6453 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5325 |
| Non-inhibitor | 0.7681 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8367 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8168 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8574 |
| CYP450 2D6 Substrate | Non-substrate | 0.8866 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8697 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9396 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8824 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8582 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9364 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8789 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8417 |
| Non-inhibitor | 0.8931 | |
| AMES Toxicity | Non AMES toxic | 0.8705 |
| Carcinogens | Non-carcinogens | 0.8476 |
| Fish Toxicity | High FHMT | 0.9495 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9630 |
| Honey Bee Toxicity | High HBT | 0.8162 |
| Biodegradation | Ready biodegradable | 0.5862 |
| Acute Oral Toxicity | III | 0.8234 |
| Carcinogenicity (Three-class) | Non-required | 0.7448 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2770 | LogS |
| Caco-2 Permeability | 0.8164 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0214 | LD50, mol/kg |
| Fish Toxicity | 0.6124 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0031 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Lineolic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Jasmonic acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Jasmonic acid - Methyl ester - Cyclic ketone - Ketone - 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 jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety. |
From ClassyFire