(+/-)-DIHYDROFARNESOL
Relevant Data
Food Additives Approved in the United States
General Information
| Chemical Names: | (+/-)-DIHYDROFARNESOL |
| CAS number: | 51411-24-6 |
| JECFA number: | 1830 |
| FEMA number: | 4031 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | N |
| Report: | RS 952-JECFA 69/79 |
| Tox Monograph: | FAS 60-JECFA 69/291 |
| Specification: | FAO JECFA Monographs 5/97 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5280341 |
| IUPAC Name | (6E)-3,7,11-trimethyldodeca-6,10-dien-1-ol |
| InChI | InChI=1S/C15H28O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,15-16H,5-6,8,10-12H2,1-4H3/b14-9+ |
| InChI Key | OOOOFOPLSIWRAR-NTEUORMPSA-N |
| Canonical SMILES | CC(CCC=C(C)CCC=C(C)C)CCO |
| Molecular Formula | C15H28O |
| Wikipedia | dihydrofarnesol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 224.388 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 8 |
| Complexity | 222.0 |
| 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 C A A A D Q C g g A I C A A A A A g C A A i B C A A A A A A A g A A A A C A A A A A g A E A I A A Q A A Q A A E g A A I A A O A Q A A O 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 | 20.2 |
| Monoisotopic Mass | 224.214 |
| Exact Mass | 224.214 |
| XLogP3 | None |
| XLogP3-AA | 5.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9409 |
| Human Intestinal Absorption | HIA+ | 0.9850 |
| Caco-2 Permeability | Caco2+ | 0.6709 |
| P-glycoprotein Substrate | Non-substrate | 0.5343 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8502 |
| Non-inhibitor | 0.8140 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8538 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6293 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8002 |
| CYP450 2D6 Substrate | Non-substrate | 0.8282 |
| CYP450 3A4 Substrate | Non-substrate | 0.5117 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8752 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9229 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9331 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9167 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8881 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8489 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7847 |
| Non-inhibitor | 0.8003 | |
| AMES Toxicity | Non AMES toxic | 0.9251 |
| Carcinogens | Non-carcinogens | 0.5523 |
| Fish Toxicity | High FHMT | 0.8953 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9912 |
| Honey Bee Toxicity | High HBT | 0.8042 |
| Biodegradation | Ready biodegradable | 0.8805 |
| Acute Oral Toxicity | III | 0.8815 |
| Carcinogenicity (Three-class) | Non-required | 0.7015 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7804 | LogS |
| Caco-2 Permeability | 1.2582 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6244 | LD50, mol/kg |
| Fish Toxicity | 0.9105 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2943 | 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 - Fatty alcohol - Fatty acyl - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - 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