VETIVEROL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | VETIVEROL |
| FEMA Number | 4217 |
| CAS Reg.No.(or other ID) | 89-88-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 101549 |
| IUPAC Name | 4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-ol |
| InChI | InChI=1S/C15H24O/c1-9(2)12-7-14-10(3)5-13(16)6-11(4)15(14)8-12/h5,11,13-16H,6-8H2,1-4H3 |
| InChI Key | INIOTLARNNSXAE-UHFFFAOYSA-N |
| Canonical SMILES | CC1CC(C=C(C2C1CC(=C(C)C)C2)C)O |
| Molecular Formula | C15H24O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 220.356 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 333.0 |
| 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 A A A Y A A A A A A A A A A B A A A A A C A A A A A G g A A C A A A D R S g g A I C A A A A A g C A A i B C A A A A A A A g A A A A C A A A A A g A F A I A A Q A A U A A E g A A I E A O A w P A O g A A A A A A A A A A A A A A A A A A A A A A A C A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 220.183 |
| Exact Mass | 220.183 |
| XLogP3 | None |
| XLogP3-AA | 3.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| 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+ | 0.9217 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6719 |
| P-glycoprotein Substrate | Substrate | 0.5328 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5560 |
| Non-inhibitor | 0.9607 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8960 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5927 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8385 |
| CYP450 2D6 Substrate | Non-substrate | 0.8250 |
| CYP450 3A4 Substrate | Substrate | 0.6067 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7096 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8463 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9273 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8263 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8631 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9148 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9246 |
| Non-inhibitor | 0.7870 | |
| AMES Toxicity | Non AMES toxic | 0.7170 |
| Carcinogens | Non-carcinogens | 0.8299 |
| Fish Toxicity | High FHMT | 0.9660 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9010 |
| Honey Bee Toxicity | High HBT | 0.8923 |
| Biodegradation | Not ready biodegradable | 0.7973 |
| Acute Oral Toxicity | III | 0.7013 |
| Carcinogenicity (Three-class) | Non-required | 0.6002 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4923 | LogS |
| Caco-2 Permeability | 1.3240 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3843 | LD50, mol/kg |
| Fish Toxicity | 0.8161 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6530 | 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 | Sesquiterpenoid - 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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
From ClassyFire