2-FORMYL-6,6-DIMETHYLBICYCLO(3.1.1)HEPT-2-ENE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-FORMYL-6,6-DIMETHYLBICYCLO(3.1.1)HEPT-2-ENE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 564-94-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61130 |
| IUPAC Name | 6,6-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde |
| InChI | InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3 |
| InChI Key | KMRMUZKLFIEVAO-UHFFFAOYSA-N |
| Canonical SMILES | CC1(C2CC=C(C1C2)C=O)C |
| Molecular Formula | C10H14O |
| Wikipedia | myrtenal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.221 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 225.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 A A A A D w C g g A I C A A A A A A C I A i h S g A A A A A A g A A A A C A E A A E g A A B I A A Q A A A A A A g A A I A Y M I i E C 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 | 17.1 |
| Monoisotopic Mass | 150.104 |
| Exact Mass | 150.104 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| 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+ | 0.9106 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7195 |
| P-glycoprotein Substrate | Substrate | 0.5306 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6646 |
| Non-inhibitor | 0.8484 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7700 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4951 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8319 |
| CYP450 2D6 Substrate | Non-substrate | 0.8988 |
| CYP450 3A4 Substrate | Substrate | 0.5080 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8513 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7536 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8912 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6083 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8969 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6204 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9689 |
| Non-inhibitor | 0.9132 | |
| AMES Toxicity | Non AMES toxic | 0.9223 |
| Carcinogens | Non-carcinogens | 0.6552 |
| Fish Toxicity | High FHMT | 0.9631 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9957 |
| Honey Bee Toxicity | High HBT | 0.8446 |
| Biodegradation | Ready biodegradable | 0.5720 |
| Acute Oral Toxicity | III | 0.8378 |
| Carcinogenicity (Three-class) | Non-required | 0.6131 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1198 | LogS |
| Caco-2 Permeability | 1.7795 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7837 | LD50, mol/kg |
| Fish Toxicity | -0.3053 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9621 | 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 - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - 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