ISOJASMONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ISOJASMONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 11050-62-7 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6435841 |
| IUPAC Name | 2-methyl-3-[(E)-pent-2-enyl]cyclopent-2-en-1-one |
| InChI | InChI=1S/C11H16O/c1-3-4-5-6-10-7-8-11(12)9(10)2/h4-5H,3,6-8H2,1-2H3/b5-4+ |
| InChI Key | GVONPEQEUQYVNH-SNAWJCMRSA-N |
| Canonical SMILES | CCC=CCC1=C(C(=O)CC1)C |
| Molecular Formula | C11H16O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 164.248 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 233.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I A A A A A A A A A A A A A A A A A A A A Q 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 A S A g A A C A A A A A A C I A q B S A A A A A A A g A A A I C A E A A E g A A B I A A Q A A A A A A g A A I A Q M I i I 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 A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 164.12 |
| Exact Mass | 164.12 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9564 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.7864 |
| P-glycoprotein Substrate | Non-substrate | 0.5861 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5077 |
| Non-inhibitor | 0.9258 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7765 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5283 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8729 |
| CYP450 2D6 Substrate | Non-substrate | 0.8603 |
| CYP450 3A4 Substrate | Substrate | 0.5240 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6779 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9211 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9044 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8462 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9533 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6695 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5864 |
| Non-inhibitor | 0.8190 | |
| AMES Toxicity | Non AMES toxic | 0.9387 |
| Carcinogens | Non-carcinogens | 0.7995 |
| Fish Toxicity | High FHMT | 0.8291 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8719 |
| Honey Bee Toxicity | High HBT | 0.8413 |
| Biodegradation | Ready biodegradable | 0.6325 |
| Acute Oral Toxicity | III | 0.8085 |
| Carcinogenicity (Three-class) | Non-required | 0.6084 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5355 | LogS |
| Caco-2 Permeability | 1.4260 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7903 | LD50, mol/kg |
| Fish Toxicity | 0.8641 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2768 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones |
| Direct Parent | Cyclic ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
From ClassyFire