FARNESAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | FARNESAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 19317-11-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5280598 |
| IUPAC Name | (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal |
| InChI | InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+ |
| InChI Key | YHRUHBBTQZKMEX-YFVJMOTDSA-N |
| Canonical SMILES | CC(=CCCC(=CCCC(=CC=O)C)C)C |
| Molecular Formula | C15H24O |
| Wikipedia | (2E,6E)-farnesal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 220.356 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 7 |
| Complexity | 289.0 |
| 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 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 A C g g A I C A A A A A A C I A i h S g A A A A A A g A A A A C A A A A E g A A A I A A Q A A A A A A g A A I A Q 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 | 17.1 |
| Monoisotopic Mass | 220.183 |
| Exact Mass | 220.183 |
| XLogP3 | None |
| XLogP3-AA | 4.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| 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+ | 0.9550 |
| Human Intestinal Absorption | HIA+ | 0.9935 |
| Caco-2 Permeability | Caco2+ | 0.7282 |
| P-glycoprotein Substrate | Non-substrate | 0.5789 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7310 |
| Inhibitor | 0.6035 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8607 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.5313 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8343 |
| CYP450 2D6 Substrate | Non-substrate | 0.8470 |
| CYP450 3A4 Substrate | Non-substrate | 0.5444 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6663 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9630 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9236 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9808 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7472 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7794 |
| Non-inhibitor | 0.8786 | |
| AMES Toxicity | Non AMES toxic | 0.9545 |
| Carcinogens | Carcinogens | 0.5445 |
| Fish Toxicity | High FHMT | 0.9800 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9996 |
| Honey Bee Toxicity | High HBT | 0.8277 |
| Biodegradation | Ready biodegradable | 0.8082 |
| Acute Oral Toxicity | III | 0.7371 |
| Carcinogenicity (Three-class) | Non-required | 0.5749 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5051 | LogS |
| Caco-2 Permeability | 1.3732 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5190 | LD50, mol/kg |
| Fish Toxicity | -0.5088 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9246 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Sesquiterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sesquiterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Farsesane sesquiterpenoid - Sesquiterpenoid - Medium-chain aldehyde - Enal - Alpha,beta-unsaturated aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
From ClassyFire