PINOCARVEOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PINOCARVEOL |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 5947-36-4 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 102667 |
| IUPAC Name | 6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-ol |
| InChI | InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3 |
| InChI Key | LCYXQUJDODZYIJ-UHFFFAOYSA-N |
| Canonical SMILES | CC1(C2CC1C(=C)C(C2)O)C |
| Molecular Formula | C10H16O |
| Wikipedia | pinocarveol |
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 | 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 C A A A D x S g g A I C A A A A A g C A A g B C A A A A A A A g A A A A A A A A A A g A F A I A A Q A A Q A A E g A A A E A G A w P A P g A A A A A A A A A B A A A I A A C 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 | 1.8 |
| 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+ | 0.7708 |
| Human Intestinal Absorption | HIA+ | 0.9871 |
| Caco-2 Permeability | Caco2+ | 0.7490 |
| P-glycoprotein Substrate | Substrate | 0.6182 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5279 |
| Non-inhibitor | 0.9851 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7797 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5417 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8094 |
| CYP450 2D6 Substrate | Non-substrate | 0.8609 |
| CYP450 3A4 Substrate | Substrate | 0.6396 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8300 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7914 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9056 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5613 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7894 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7351 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9338 |
| Non-inhibitor | 0.8961 | |
| AMES Toxicity | Non AMES toxic | 0.8515 |
| Carcinogens | Non-carcinogens | 0.8314 |
| Fish Toxicity | High FHMT | 0.9769 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7821 |
| Honey Bee Toxicity | High HBT | 0.8656 |
| Biodegradation | Not ready biodegradable | 0.8113 |
| Acute Oral Toxicity | III | 0.8328 |
| Carcinogenicity (Three-class) | Non-required | 0.6377 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2147 | LogS |
| Caco-2 Permeability | 1.5831 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3115 | LD50, mol/kg |
| Fish Toxicity | 0.6618 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5791 | 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 alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - 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