CITRONELLYL ANTHRANILATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | CITRONELLYL ANTHRANILATE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 68555-57-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 109467 |
| IUPAC Name | 3,7-dimethyloct-6-enyl 2-aminobenzoate |
| InChI | InChI=1S/C17H25NO2/c1-13(2)7-6-8-14(3)11-12-20-17(19)15-9-4-5-10-16(15)18/h4-5,7,9-10,14H,6,8,11-12,18H2,1-3H3 |
| InChI Key | LSJVFMHIFWWGDY-UHFFFAOYSA-N |
| Canonical SMILES | CC(CCC=C(C)C)CCOC(=O)C1=CC=CC=C1N |
| Molecular Formula | C17H25NO2 |
| Wikipedia | citronellyl anthranilate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 275.392 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 8 |
| Complexity | 321.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 6 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 H g A Q A A A A D Q i h m A I y y I B A B A C I A i T S S A C C A A A k A g A I i A E A b M g I J j q A t Z m C M Y B m 0 A E I 6 c e Y y C C O A A A A A A A C A A A A A A A A A A Q A A A A A A A A A A A = = |
| Topological Polar Surface Area | 52.3 |
| Monoisotopic Mass | 275.189 |
| Exact Mass | 275.189 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9069 |
| Human Intestinal Absorption | HIA+ | 0.9901 |
| Caco-2 Permeability | Caco2+ | 0.6160 |
| P-glycoprotein Substrate | Non-substrate | 0.6605 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5580 |
| Non-inhibitor | 0.7517 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8086 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7122 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8583 |
| CYP450 2D6 Substrate | Non-substrate | 0.7752 |
| CYP450 3A4 Substrate | Substrate | 0.5712 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6593 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7969 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7900 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5660 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7009 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5910 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8527 |
| Non-inhibitor | 0.7590 | |
| AMES Toxicity | Non AMES toxic | 0.8950 |
| Carcinogens | Non-carcinogens | 0.7459 |
| Fish Toxicity | High FHMT | 0.9957 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9998 |
| Honey Bee Toxicity | Low HBT | 0.5349 |
| Biodegradation | Ready biodegradable | 0.6271 |
| Acute Oral Toxicity | III | 0.7127 |
| Carcinogenicity (Three-class) | Non-required | 0.5429 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.6547 | LogS |
| Caco-2 Permeability | 1.3363 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7442 | LD50, mol/kg |
| Fish Toxicity | -0.1189 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3196 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aromatic monoterpenoids |
| Alternative Parents |
|
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminobenzoic acid or derivatives - Aromatic monoterpenoid - Benzoate ester - Monocyclic monoterpenoid - Benzoic acid or derivatives - Aniline or substituted anilines - Benzoyl - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Amine - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Primary amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
From ClassyFire