Myrtenol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Myrtenol |
| CAS number | 515-00-4 |
| COE number | 10285 |
| JECFA number | 981 |
| Flavouring type | substances |
| FL No. | 02.091 |
| 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 | 10582 |
| IUPAC Name | (6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methanol |
| InChI | InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3 |
| InChI Key | RXBQNMWIQKOSCS-UHFFFAOYSA-N |
| Canonical SMILES | CC1(C2CC=C(C1C2)CO)C |
| Molecular Formula | C10H16O |
| Wikipedia | Myrtenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 203.0 |
| 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 B g A A A A A A A g Q A A A A A A A A A A A A A A A G g A A C A A A D w 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 F A I A A Q A A U A A E g A A I E A O A w H A P 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 | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9293 |
| Human Intestinal Absorption | HIA+ | 0.9886 |
| Caco-2 Permeability | Caco2+ | 0.6361 |
| P-glycoprotein Substrate | Substrate | 0.6044 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8097 |
| Non-inhibitor | 0.7026 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6660 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7269 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7940 |
| CYP450 2D6 Substrate | Non-substrate | 0.8590 |
| CYP450 3A4 Substrate | Substrate | 0.5400 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7684 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6836 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8674 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5909 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8004 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5972 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9382 |
| Non-inhibitor | 0.7251 | |
| AMES Toxicity | Non AMES toxic | 0.7510 |
| Carcinogens | Non-carcinogens | 0.7081 |
| Fish Toxicity | High FHMT | 0.9359 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9947 |
| Honey Bee Toxicity | High HBT | 0.8211 |
| Biodegradation | Ready biodegradable | 0.5704 |
| Acute Oral Toxicity | III | 0.7650 |
| Carcinogenicity (Three-class) | Non-required | 0.6485 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1674 | LogS |
| Caco-2 Permeability | 1.3323 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8911 | LD50, mol/kg |
| Fish Toxicity | 0.7913 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0958 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Bicyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Pinane monoterpenoid - Bicyclic monoterpenoid - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
From ClassyFire