(+)-CEDROL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 77-53-2 |
| JECFA number: | 2030 |
| FEMA number: | 4503 |
| 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 73/43 |
| Tox Monograph: | FAS 64-JECFA 73/91 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 65575 |
| IUPAC Name | |
| InChI | InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1 |
| InChI Key | SVURIXNDRWRAFU-OGMFBOKVSA-N |
| Canonical SMILES | CC1CCC2C13CCC(C(C3)C2(C)C)(C)O |
| Molecular Formula | C15H26O |
| Wikipedia | cedrol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 222.372 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 321.0 |
| 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 Y M A A A A w A A A A B g A Y A A D A A A A A G g A A C A A A D 0 S A g A A C A A A A A g 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 I A A A A A Q A A E A A A A A A G A w P A P g A A A A A A A A A D A A A Q A A D A A A Q A A C A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 222.198 |
| Exact Mass | 222.198 |
| XLogP3 | None |
| XLogP3-AA | 3.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| 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+ | 0.9790 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7578 |
| P-glycoprotein Substrate | Substrate | 0.5361 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7639 |
| Non-inhibitor | 0.9501 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8677 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6146 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8089 |
| CYP450 2D6 Substrate | Non-substrate | 0.8317 |
| CYP450 3A4 Substrate | Substrate | 0.6666 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6968 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7741 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9607 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9005 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9434 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9748 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9604 |
| Non-inhibitor | 0.7427 | |
| AMES Toxicity | Non AMES toxic | 0.8324 |
| Carcinogens | Non-carcinogens | 0.8849 |
| Fish Toxicity | High FHMT | 0.9279 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8096 |
| Honey Bee Toxicity | High HBT | 0.8292 |
| Biodegradation | Not ready biodegradable | 0.9572 |
| Acute Oral Toxicity | III | 0.8222 |
| Carcinogenicity (Three-class) | Non-required | 0.6760 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2824 | LogS |
| Caco-2 Permeability | 1.5275 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9726 | LD50, mol/kg |
| Fish Toxicity | 1.5041 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6001 | 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 | Cedrane and isocedrane sesquiterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Cedrane sesquiterpenoid - Tertiary alcohol - Cyclic alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position. |
From ClassyFire