4-HYDROXY-4-METHYL-7-CIS-DECANOIC ACID GAMMA LACTONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 4-HYDROXY-4-METHYL-7-CIS-DECANOIC ACID GAMMA LACTONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 70851-61-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11332852 |
| IUPAC Name | 5-[(Z)-hex-3-enyl]-5-methyloxolan-2-one |
| InChI | InChI=1S/C11H18O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h4-5H,3,6-9H2,1-2H3/b5-4- |
| InChI Key | NIKDJTTZUYNCMM-PLNGDYQASA-N |
| Canonical SMILES | CCC=CCCC1(CCC(=O)O1)C |
| Molecular Formula | C11H18O2 |
| Wikipedia | (7Z)-4-hydroxy-4-methyl decenoic acid γ lactone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 182.263 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 208.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M A A A A A A A A A A A A A A A A A A A A S 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 D E S A g A A C 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 K y C C O 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 | 182.131 |
| Exact Mass | 182.131 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9906 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7360 |
| P-glycoprotein Substrate | Non-substrate | 0.5762 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7395 |
| Non-inhibitor | 0.6297 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8469 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4108 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8153 |
| CYP450 2D6 Substrate | Non-substrate | 0.8722 |
| CYP450 3A4 Substrate | Substrate | 0.5237 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6199 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8866 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9242 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6521 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7991 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8612 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8976 |
| Non-inhibitor | 0.8996 | |
| AMES Toxicity | Non AMES toxic | 0.9719 |
| Carcinogens | Non-carcinogens | 0.8256 |
| Fish Toxicity | High FHMT | 0.8317 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9952 |
| Honey Bee Toxicity | High HBT | 0.8050 |
| Biodegradation | Not ready biodegradable | 0.7333 |
| Acute Oral Toxicity | III | 0.8384 |
| Carcinogenicity (Three-class) | Non-required | 0.6229 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5916 | LogS |
| Caco-2 Permeability | 1.2534 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5934 | LD50, mol/kg |
| Fish Toxicity | 1.1514 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8168 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Lactones |
| Subclass | Gamma butyrolactones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Gamma butyrolactones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Oxacycle - 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 gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
From ClassyFire