BETA-PINENE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | BETA-PINENE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 127-91-3 |
| Regnum |
175.300 175.320 172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14896 |
| IUPAC Name | 6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptane |
| InChI | InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3 |
| InChI Key | WTARULDDTDQWMU-UHFFFAOYSA-N |
| Canonical SMILES | CC1(C2CCC(=C)C1C2)C |
| Molecular Formula | C10H16 |
| Wikipedia | beta-pinene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.238 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 177.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w A 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 A A A A A A A D w C A A A A C A A A A A A 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 A A I A A Q A A A A A A g A A A A A E A g M A P g A A A A A A A A A A A A A A A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 136.125 |
| Exact Mass | 136.125 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9229 |
| Human Intestinal Absorption | HIA+ | 0.9834 |
| Caco-2 Permeability | Caco2+ | 0.6648 |
| P-glycoprotein Substrate | Substrate | 0.5989 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5310 |
| Non-inhibitor | 0.6650 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6479 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7266 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8642 |
| CYP450 2D6 Substrate | Non-substrate | 0.8558 |
| CYP450 3A4 Substrate | Substrate | 0.5621 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8077 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7500 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9179 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6602 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8825 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7244 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9157 |
| Non-inhibitor | 0.7694 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.7520 |
| Fish Toxicity | High FHMT | 0.9902 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9574 |
| Honey Bee Toxicity | High HBT | 0.8036 |
| Biodegradation | Ready biodegradable | 0.5689 |
| Acute Oral Toxicity | III | 0.8344 |
| Carcinogenicity (Three-class) | Non-required | 0.4761 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.3257 | LogS |
| Caco-2 Permeability | 1.5959 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4934 | LD50, mol/kg |
| Fish Toxicity | -0.4009 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0554 | 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 - Branched unsaturated hydrocarbon - Polycyclic hydrocarbon - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Hydrocarbon - 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