CUBEBOL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | CUBEBOL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 23445-02-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11276107 |
| IUPAC Name | |
| InChI | InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1 |
| InChI Key | KONGRWVLXLWGDV-BYGOPZEFSA-N |
| Canonical SMILES | CC1CCC(C2C13C2C(CC3)(C)O)C(C)C |
| Molecular Formula | C15H26O |
| Wikipedia | cubebol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 222.372 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 311.0 |
| 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 G A A A A Y A A A A A w Y A A A B g A A A A D A A A A A G g A A C A A A D 0 S A g A A C A A A A A 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 I A A A A A Q A A E A A A A A A G A w P A P g A A A A A A A A A D A A A Y A A C A A A Y A A D A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 222.198 |
| Exact Mass | 222.198 |
| XLogP3 | None |
| XLogP3-AA | 3.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 6 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9818 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.7450 |
| P-glycoprotein Substrate | Substrate | 0.6468 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6707 |
| Non-inhibitor | 0.8796 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7994 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5757 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7180 |
| CYP450 2D6 Substrate | Non-substrate | 0.8548 |
| CYP450 3A4 Substrate | Substrate | 0.7412 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5112 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5212 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9522 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6782 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9272 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9240 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9739 |
| Non-inhibitor | 0.6003 | |
| AMES Toxicity | Non AMES toxic | 0.7635 |
| Carcinogens | Non-carcinogens | 0.8893 |
| Fish Toxicity | High FHMT | 0.9795 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9247 |
| Honey Bee Toxicity | High HBT | 0.8097 |
| Biodegradation | Not ready biodegradable | 0.9936 |
| Acute Oral Toxicity | III | 0.8044 |
| Carcinogenicity (Three-class) | Non-required | 0.6308 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.4071 | LogS |
| Caco-2 Permeability | 1.6439 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0808 | LD50, mol/kg |
| Fish Toxicity | 1.0759 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0423 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Sesquiterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sesquiterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Cubebane sesquiterpenoid - Sesquiterpenoid - Tertiary alcohol - Cyclic alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
From ClassyFire