NEROLIDOL OXIDE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | NEROLIDOL OXIDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 1424-83-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5284507 |
| IUPAC Name | (6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol |
| InChI | InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+ |
| InChI Key | FQTLCLSUCSAZDY-SDNWHVSQSA-N |
| Canonical SMILES | CC(=CCCC(=CCCC(C)(C=C)O)C)C |
| Molecular Formula | C15H26O |
| Wikipedia | (6E)-(+/-)-nerolidol |
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 | 7 |
| Complexity | 269.0 |
| 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 A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A D E S A g A A C A A A A A g C A A i B C A A A A A A A g A A A I C A A A A A g A B A I A A Q A A Q A A E g A A I E A I A A A A M 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 A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 222.198 |
| Exact Mass | 222.198 |
| XLogP3 | None |
| XLogP3-AA | 4.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9559 |
| Human Intestinal Absorption | HIA+ | 0.9792 |
| Caco-2 Permeability | Caco2+ | 0.7312 |
| P-glycoprotein Substrate | Substrate | 0.5431 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6661 |
| Non-inhibitor | 0.6413 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8919 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4009 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8736 |
| CYP450 2D6 Substrate | Non-substrate | 0.8608 |
| CYP450 3A4 Substrate | Substrate | 0.5516 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6869 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8044 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9466 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8324 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8586 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8513 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8464 |
| Non-inhibitor | 0.8510 | |
| AMES Toxicity | Non AMES toxic | 0.9185 |
| Carcinogens | Non-carcinogens | 0.5830 |
| Fish Toxicity | High FHMT | 0.9575 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9112 |
| Honey Bee Toxicity | High HBT | 0.8326 |
| Biodegradation | Ready biodegradable | 0.5907 |
| Acute Oral Toxicity | III | 0.9000 |
| Carcinogenicity (Three-class) | Non-required | 0.6570 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1456 | LogS |
| Caco-2 Permeability | 1.3501 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6795 | LD50, mol/kg |
| Fish Toxicity | 0.2803 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3477 | 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 acyclic compounds |
| Substituents | Farsesane sesquiterpenoid - Sesquiterpenoid - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
From ClassyFire