beta-Bourbonene
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | beta-Bourbonene |
| CAS number | 5208-59-3 |
| COE number | 11931 |
| JECFA number | 1345 |
| Flavouring type | substances |
| FL No. | 01.024 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62566 |
| IUPAC Name | |
| InChI | InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14+,15-/m0/s1 |
| InChI Key | YIRAHEODBQONHI-ZQNQSHIBSA-N |
| Canonical SMILES | CC(C)C1CCC2(C1C3C2CCC3=C)C |
| Molecular Formula | C15H24 |
| Wikipedia | beta-Bourbonene |
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 | 1 |
| Complexity | 301.0 |
| 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 B g A Y M A A A A A A A A A B g w A A A A A A A A A G A A A A A A A D w C A A A A C A A A A A A C A A g B C A A A A A A A g A A A A A A A A A A g A A A I A A Q A A A A A A g A A A A A E A g M A P g A A A A A A A A A A A A A A A A A A A A Q A A C 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 | 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9612 |
| Human Intestinal Absorption | HIA+ | 0.9934 |
| Caco-2 Permeability | Caco2+ | 0.6039 |
| P-glycoprotein Substrate | Substrate | 0.5583 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5163 |
| Inhibitor | 0.6381 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7953 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7118 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8913 |
| CYP450 2D6 Substrate | Non-substrate | 0.8333 |
| CYP450 3A4 Substrate | Substrate | 0.6147 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6672 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6568 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9219 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6474 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9017 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8167 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9586 |
| Non-inhibitor | 0.8347 | |
| AMES Toxicity | Non AMES toxic | 0.8747 |
| Carcinogens | Non-carcinogens | 0.7396 |
| Fish Toxicity | High FHMT | 0.9958 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9505 |
| Honey Bee Toxicity | High HBT | 0.8498 |
| Biodegradation | Not ready biodegradable | 0.5884 |
| Acute Oral Toxicity | III | 0.8518 |
| Carcinogenicity (Three-class) | Non-required | 0.4596 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.9328 | LogS |
| Caco-2 Permeability | 1.4413 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6269 | LD50, mol/kg |
| Fish Toxicity | -0.4104 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7302 | 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 homopolycyclic compounds |
| Substituents | Bourbonane sesquiterpenoid - Sesquiterpenoid - Branched unsaturated hydrocarbon - Polycyclic hydrocarbon - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
From ClassyFire