METHYL DIHYDROJASMONATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | METHYL DIHYDROJASMONATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 24851-98-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 102861 |
| IUPAC Name | methyl 2-(3-oxo-2-pentylcyclopentyl)acetate |
| InChI | InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3 |
| InChI Key | KVWWIYGFBYDJQC-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC1C(CCC1=O)CC(=O)OC |
| Molecular Formula | C13H22O3 |
| Wikipedia | Methyl dihydrojasmonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 226.316 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| Complexity | 248.0 |
| 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 A I A I 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 A A A A E A A A A A A G I z u 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 | 226.157 |
| Exact Mass | 226.157 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9691 |
| Human Intestinal Absorption | HIA+ | 0.9916 |
| Caco-2 Permeability | Caco2+ | 0.7307 |
| P-glycoprotein Substrate | Non-substrate | 0.6585 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5951 |
| Non-inhibitor | 0.7863 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8485 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8310 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8769 |
| CYP450 2D6 Substrate | Non-substrate | 0.8793 |
| CYP450 3A4 Substrate | Non-substrate | 0.5134 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8671 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9196 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8925 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9016 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9542 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9423 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8860 |
| Non-inhibitor | 0.8687 | |
| AMES Toxicity | Non AMES toxic | 0.9537 |
| Carcinogens | Non-carcinogens | 0.8266 |
| Fish Toxicity | High FHMT | 0.9198 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7805 |
| Honey Bee Toxicity | High HBT | 0.7668 |
| Biodegradation | Ready biodegradable | 0.7561 |
| Acute Oral Toxicity | III | 0.8179 |
| Carcinogenicity (Three-class) | Non-required | 0.7094 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3391 | LogS |
| Caco-2 Permeability | 0.9256 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6874 | LD50, mol/kg |
| Fish Toxicity | 0.7717 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0391 | 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