BISABOLENE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 6-METHYL-2-(4-METHYLCYCLOHEX-3-ENYLIDENE)HEPT-5-ENE |
| Chemical Names: | 6-METHYL-2-(4-METHYLCYCLOHEX-3-ENYLIDENE)HEPT-5-ENE |
| CAS number: | 495-62-5 |
| COE number: | 10979 |
| JECFA number: | 1336 |
| FEMA number: | 3331 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2004 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 928-JECFA 63/64 |
| Tox Monograph: | FAS 54-JECFA 63/235 |
| Specification: | COMPENDIUM ADDENDUM 12/FNP 52 Add. 12/77 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3033866 |
| IUPAC Name | (4Z)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene |
| InChI | InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+ |
| InChI Key | XBGUIVFBMBVUEG-CCEZHUSRSA-N |
| Canonical SMILES | CC1=CCC(=C(C)CCC=C(C)C)CC1 |
| Molecular Formula | C15H24 |
| Wikipedia | bisabolene |
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 | 3 |
| Complexity | 296.0 |
| 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 g 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 A C A A A A A g A A A I A A Q A A A A A A g A A I A A M 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 A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 204.188 |
| Exact Mass | 204.188 |
| XLogP3 | None |
| XLogP3-AA | 4.7 |
| 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 | 1 |
| 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+ | 0.9399 |
| Human Intestinal Absorption | HIA+ | 0.9934 |
| Caco-2 Permeability | Caco2+ | 0.7376 |
| P-glycoprotein Substrate | Non-substrate | 0.5722 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7504 |
| Inhibitor | 0.5248 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7732 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3565 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8419 |
| CYP450 2D6 Substrate | Non-substrate | 0.7877 |
| CYP450 3A4 Substrate | Non-substrate | 0.5391 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7359 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8952 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9423 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9033 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9377 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6099 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7327 |
| Non-inhibitor | 0.8327 | |
| AMES Toxicity | Non AMES toxic | 0.9373 |
| Carcinogens | Non-carcinogens | 0.6621 |
| Fish Toxicity | High FHMT | 0.9853 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9996 |
| Honey Bee Toxicity | High HBT | 0.8229 |
| Biodegradation | Ready biodegradable | 0.6228 |
| Acute Oral Toxicity | III | 0.8619 |
| Carcinogenicity (Three-class) | Warning | 0.5088 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.9372 | LogS |
| Caco-2 Permeability | 1.6147 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5800 | LD50, mol/kg |
| Fish Toxicity | -0.8508 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5579 | 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 homomonocyclic compounds |
| Substituents | Bisabolane sesquiterpenoid - Sesquiterpenoid - Branched unsaturated hydrocarbon - Cycloalkene - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
From ClassyFire