(−)-8,9-DEHYDROTHEASPIRONE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 85248-56-2 |
| JECFA number: | 2059 |
| FEMA number: | 4518 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73 |
| Tox Monograph: | FAS 64-JECFA 73 |
| Specification: | Compendium of FAO food addtitive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5365819 |
| IUPAC Name | [(3E)-4,8-dimethylnona-3,7-dien-2-yl] acetate |
| InChI | InChI=1S/C13H22O2/c1-10(2)7-6-8-11(3)9-12(4)15-13(5)14/h7,9,12H,6,8H2,1-5H3/b11-9+ |
| InChI Key | AZPPBYINNXLPQZ-PKNBQFBNSA-N |
| Canonical SMILES | CC(C=C(C)CCC=C(C)C)OC(=O)C |
| Molecular Formula | C13H22O2 |
| Wikipedia | (3E)-4,8-dimethyl-3,7-nonadien-2-yl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 210.317 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 258.0 |
| 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 A 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 B 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 A A A A g A B A I A I Q A C E A A A g A A I I A 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 A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 210.162 |
| Exact Mass | 210.162 |
| XLogP3 | None |
| XLogP3-AA | 3.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9538 |
| Human Intestinal Absorption | HIA+ | 0.9933 |
| Caco-2 Permeability | Caco2+ | 0.7184 |
| P-glycoprotein Substrate | Non-substrate | 0.6539 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6210 |
| Inhibitor | 0.5930 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8741 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4613 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8422 |
| CYP450 2D6 Substrate | Non-substrate | 0.8795 |
| CYP450 3A4 Substrate | Substrate | 0.5422 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7720 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8937 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9384 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8428 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9684 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6685 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9037 |
| Non-inhibitor | 0.9243 | |
| AMES Toxicity | Non AMES toxic | 0.9447 |
| Carcinogens | Carcinogens | 0.5816 |
| Fish Toxicity | High FHMT | 0.8259 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8951 |
| Honey Bee Toxicity | High HBT | 0.8927 |
| Biodegradation | Ready biodegradable | 0.9764 |
| Acute Oral Toxicity | III | 0.7584 |
| Carcinogenicity (Three-class) | Non-required | 0.5433 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7043 | LogS |
| Caco-2 Permeability | 1.3458 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4491 | LD50, mol/kg |
| Fish Toxicity | 1.3267 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0877 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohol esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohol esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol ester - Monoterpenoid - Acyclic monoterpenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
From ClassyFire