1-(4-HYDROXY-3-METHOXYPHENYL)-DECAN-3-ONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 27113-22-0 |
| JECFA number: | 2021 |
| FEMA number: | 4665 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/114 |
| Tox Monograph: | FAS 64-JECFA 73/207 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 94378 |
| IUPAC Name | 1-(4-hydroxy-3-methoxyphenyl)decan-3-one |
| InChI | InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3 |
| InChI Key | CZNLTCTYLMYLHL-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC |
| Molecular Formula | C17H26O3 |
| Wikipedia | 1-(4-hydroxy-3-methoxyphenyl)-decan-3-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 278.392 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 10 |
| Complexity | 265.0 |
| 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 w A A A A A A A A A A A B A A A A G g A A C A A A D A S A m A I y B o A A B g C I A q B S A A A C C A A g I A A I i A E G i I g N J j K G M R q A c C M k w B E L u A e I y P C O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 46.5 |
| Monoisotopic Mass | 278.188 |
| Exact Mass | 278.188 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Defined Atom Stereocenter Count | 0 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8446 |
| Human Intestinal Absorption | HIA+ | 0.9953 |
| Caco-2 Permeability | Caco2+ | 0.8778 |
| P-glycoprotein Substrate | Substrate | 0.5505 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7595 |
| Non-inhibitor | 0.5809 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8426 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8904 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8177 |
| CYP450 2D6 Substrate | Non-substrate | 0.8009 |
| CYP450 3A4 Substrate | Substrate | 0.5328 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5314 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8987 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8405 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6454 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8195 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8421 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8927 |
| Non-inhibitor | 0.5496 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8671 |
| Fish Toxicity | High FHMT | 0.9595 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9873 |
| Honey Bee Toxicity | High HBT | 0.6787 |
| Biodegradation | Not ready biodegradable | 0.6461 |
| Acute Oral Toxicity | III | 0.8126 |
| Carcinogenicity (Three-class) | Non-required | 0.6791 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8724 | LogS |
| Caco-2 Permeability | 1.3170 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7788 | LD50, mol/kg |
| Fish Toxicity | 0.5316 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.7248 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Methoxyphenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Paradols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Paradol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Ketone - Ether - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as paradols. These are compounds containing a paradol moiety, which is consists of a benzene ring with a decan-3-one moiety, a methoxyl group, and a hydroxyl group at positions 1,3, and 4 respectively. |
From ClassyFire