Isopinocamphone
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Isopinocamphone |
| CAS number | 18358-53-7 |
| COE number | 11125 |
| JECFA number | 1868 |
| Flavouring type | substances |
| FL No. | 07.171 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11038 |
| IUPAC Name | 4,6,6-trimethylbicyclo[3.1.1]heptan-3-one |
| InChI | InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3 |
| InChI Key | MQPHVIPKLRXGDJ-UHFFFAOYSA-N |
| Canonical SMILES | CC1C2CC(C2(C)C)CC1=O |
| Molecular Formula | C10H16O |
| Wikipedia | (E)-3-pinanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 205.0 |
| 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 w Y 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 S A g A A C A A A A A A A I A I A Q A A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A E I i M C P g A A A A A A A A A C A A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9313 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.7782 |
| P-glycoprotein Substrate | Non-substrate | 0.5752 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5461 |
| Non-inhibitor | 0.9395 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7900 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6561 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7926 |
| CYP450 2D6 Substrate | Non-substrate | 0.8242 |
| CYP450 3A4 Substrate | Substrate | 0.6081 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8401 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8098 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9543 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7722 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9162 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9307 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9617 |
| Non-inhibitor | 0.8917 | |
| AMES Toxicity | Non AMES toxic | 0.9144 |
| Carcinogens | Non-carcinogens | 0.7501 |
| Fish Toxicity | High FHMT | 0.8455 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9045 |
| Honey Bee Toxicity | High HBT | 0.8332 |
| Biodegradation | Not ready biodegradable | 0.8026 |
| Acute Oral Toxicity | III | 0.6686 |
| Carcinogenicity (Three-class) | Non-required | 0.5673 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0929 | LogS |
| Caco-2 Permeability | 1.7483 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4038 | LD50, mol/kg |
| Fish Toxicity | 1.1992 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6332 | 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 - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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