VANILLIN 3-(L-MENTHOXY)PROPANE-1,2-DIOL ACETAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | VANILLIN 3-(L-MENTHOXY)PROPANE-1,2-DIOL ACETAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 180964-47-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11030188 |
| IUPAC Name | (1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-5-one |
| InChI | InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3/t7-,9-,10+/m0/s1 |
| InChI Key | YGMNGQDLUQECTO-UJNFCWOMSA-N |
| Canonical SMILES | CC(=C)C1CC2C(O2)(C(=O)C1)C |
| Molecular Formula | C10H14O2 |
| Wikipedia | cis-(-)-carvone-5,6-oxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.22 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 257.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A A A A A A A A A A A A A A A E g A A A A A A A A A w A A A A B I A A A A A A A A A A G g A A A A A A D V S g g A I C A A A A B A C I A o B S A A I A A A A g A A A A A A F A A A g A A B Y A A Q Q C A A A E o A A A A A G I z P D O A A A A A A A A A A D A A A I A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 29.6 |
| Monoisotopic Mass | 166.099 |
| Exact Mass | 166.099 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 3 |
| 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+ | 0.9041 |
| Human Intestinal Absorption | HIA+ | 0.9934 |
| Caco-2 Permeability | Caco2+ | 0.6674 |
| P-glycoprotein Substrate | Substrate | 0.5157 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7119 |
| Non-inhibitor | 0.9671 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8193 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4749 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8626 |
| CYP450 2D6 Substrate | Non-substrate | 0.8485 |
| CYP450 3A4 Substrate | Substrate | 0.5865 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6177 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9042 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9407 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6270 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8653 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9017 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9773 |
| Non-inhibitor | 0.9429 | |
| AMES Toxicity | Non AMES toxic | 0.5619 |
| Carcinogens | Non-carcinogens | 0.8593 |
| Fish Toxicity | High FHMT | 0.7325 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7292 |
| Honey Bee Toxicity | High HBT | 0.8634 |
| Biodegradation | Not ready biodegradable | 0.8349 |
| Acute Oral Toxicity | III | 0.6139 |
| Carcinogenicity (Three-class) | Non-required | 0.6159 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5126 | LogS |
| Caco-2 Permeability | 1.7330 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3293 | LD50, mol/kg |
| Fish Toxicity | 0.8689 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1563 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Oxepanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Oxepanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Oxepane - Ketone - Oxacycle - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as oxepanes. These are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
From ClassyFire