alpha-Farnesene
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | alpha-Farnesene |
| CAS number | 502-61-4 |
| COE number | 10998 |
| JECFA number | 1343 |
| Flavouring type | substances |
| FL No. | 01.040 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 38% alpha and 29% beta (sum of cis/trans isomers); secondary components 20% bisabolene, up to 10% other isomers (valencene, bourbonene, cadinene, guaiene) |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5281516 |
| IUPAC Name | (3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene |
| InChI | InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+ |
| InChI Key | CXENHBSYCFFKJS-VDQVFBMKSA-N |
| Canonical SMILES | CC(=CCCC(=CCC=C(C)C=C)C)C |
| Molecular Formula | C15H24 |
| Wikipedia | α-farnesene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 204.357 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 6 |
| Complexity | 270.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A G A A A A A A A D A C A A A A C A A A A A A C A A i B C A A A A A A A g A A A I C A A A A A g I A A I A A Q A A A A A A g A A I g 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 | 0.0 |
| Monoisotopic Mass | 204.188 |
| Exact Mass | 204.188 |
| XLogP3 | None |
| XLogP3-AA | 6.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9425 |
| Human Intestinal Absorption | HIA+ | 0.9750 |
| Caco-2 Permeability | Caco2+ | 0.6849 |
| P-glycoprotein Substrate | Non-substrate | 0.6000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6247 |
| Inhibitor | 0.5993 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8361 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.6326 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8645 |
| CYP450 2D6 Substrate | Non-substrate | 0.8111 |
| CYP450 3A4 Substrate | Non-substrate | 0.5525 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7161 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8903 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9474 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8891 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9627 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7252 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7690 |
| Non-inhibitor | 0.8720 | |
| AMES Toxicity | Non AMES toxic | 0.9494 |
| Carcinogens | Carcinogens | 0.5698 |
| Fish Toxicity | High FHMT | 0.9955 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9952 |
| Honey Bee Toxicity | High HBT | 0.8387 |
| Biodegradation | Ready biodegradable | 0.7175 |
| Acute Oral Toxicity | III | 0.9077 |
| Carcinogenicity (Three-class) | Warning | 0.4862 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.2549 | LogS |
| Caco-2 Permeability | 1.3417 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4720 | LD50, mol/kg |
| Fish Toxicity | -0.8334 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9633 | 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 - Alkatetraene - Branched unsaturated hydrocarbon - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Acyclic olefin - Hydrocarbon - 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