OMEGA-6-HEXADECENLACTONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | OMEGA-6-HEXADECENLACTONE |
| FEMA Number | 2555 |
| CAS Reg.No.(or other ID) | 123-69-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5365703 |
| IUPAC Name | (8Z)-1-oxacycloheptadec-8-en-2-one |
| InChI | InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2- |
| InChI Key | NVIPUOMWGQAOIT-RQOWECAXSA-N |
| Canonical SMILES | C1CCCCOC(=O)CCCCCC=CCCC1 |
| Molecular Formula | C16H28O2 |
| Wikipedia | (8Z)-oxacycloheptadec-8-en-2-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 252.398 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 233.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 A A A A A A A A A A A A A G g A A A A A A C A C g g A I A C A A A B A C I A C D S C A A A A A A g A A A I C A E A A A g A A B I A A Q A C A A A E g A A I A A O I y K C 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 = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 252.209 |
| Exact Mass | 252.209 |
| XLogP3 | None |
| XLogP3-AA | 5.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9692 |
| Human Intestinal Absorption | HIA+ | 0.9902 |
| Caco-2 Permeability | Caco2+ | 0.7004 |
| P-glycoprotein Substrate | Non-substrate | 0.7944 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9460 |
| Non-inhibitor | 0.9808 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8301 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4747 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8270 |
| CYP450 2D6 Substrate | Non-substrate | 0.8814 |
| CYP450 3A4 Substrate | Non-substrate | 0.6969 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8434 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9091 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9602 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8715 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9756 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9667 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8735 |
| Non-inhibitor | 0.9748 | |
| AMES Toxicity | Non AMES toxic | 0.9267 |
| Carcinogens | Non-carcinogens | 0.8797 |
| Fish Toxicity | Low FHMT | 0.6640 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7813 |
| Honey Bee Toxicity | High HBT | 0.7922 |
| Biodegradation | Ready biodegradable | 0.8477 |
| Acute Oral Toxicity | II | 0.7312 |
| Carcinogenicity (Three-class) | Non-required | 0.6555 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5217 | LogS |
| Caco-2 Permeability | 1.5774 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2099 | LD50, mol/kg |
| Fish Toxicity | 1.6655 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7331 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Macrolides and analogues |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Macrolides and analogues |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Macrolide - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
From ClassyFire