(l)-alpha-Bisabolol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | (l)-alpha-Bisabolol |
| CAS number | 23089-26-1 |
| COE number | 10178 |
| Flavouring type | substances |
| FL No. | 02.129 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | Sum of isomers at least 95% |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 442343 |
| IUPAC Name | (2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol |
| InChI | InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1 |
| InChI Key | RGZSQWQPBWRIAQ-CABCVRRESA-N |
| Canonical SMILES | CC1=CCC(CC1)C(C)(CCC=C(C)C)O |
| Molecular Formula | C15H26O |
| Wikipedia | levomenol |
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 | 4 |
| Complexity | 284.0 |
| 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 g 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 U S A g A A 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 A A I A A Q A A Q A A E g A A I A A O A w M A O 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 = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 222.198 |
| Exact Mass | 222.198 |
| XLogP3 | None |
| XLogP3-AA | 3.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 2 |
| 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+ | 0.9667 |
| Human Intestinal Absorption | HIA+ | 0.9900 |
| Caco-2 Permeability | Caco2+ | 0.7750 |
| P-glycoprotein Substrate | Substrate | 0.6049 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8328 |
| Non-inhibitor | 0.6609 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8299 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4275 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8282 |
| CYP450 2D6 Substrate | Non-substrate | 0.8537 |
| CYP450 3A4 Substrate | Substrate | 0.6170 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7807 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7372 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9329 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7863 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7213 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8314 |
| Non-inhibitor | 0.8059 | |
| AMES Toxicity | Non AMES toxic | 0.8461 |
| Carcinogens | Non-carcinogens | 0.7739 |
| Fish Toxicity | High FHMT | 0.8868 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9959 |
| Honey Bee Toxicity | High HBT | 0.8200 |
| Biodegradation | Not ready biodegradable | 0.5749 |
| Acute Oral Toxicity | III | 0.8480 |
| Carcinogenicity (Three-class) | Non-required | 0.6310 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9793 | LogS |
| Caco-2 Permeability | 1.6302 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6168 | LD50, mol/kg |
| Fish Toxicity | 0.4551 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7928 | 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 - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - 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