2-TRANS,4-CIS,7-CIS-TRIDECATRIENAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-TRANS,4-CIS,7-CIS-TRIDECATRIENAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 13552-96-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6421281 |
| IUPAC Name | (2E,4Z,7Z)-trideca-2,4,7-trienal |
| InChI | InChI=1S/C13H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-7,9-13H,2-5,8H2,1H3/b7-6-,10-9-,12-11+ |
| InChI Key | BIXIZZVISIZZDM-JSHIYTDESA-N |
| Canonical SMILES | CCCCCC=CCC=CC=CC=O |
| Molecular Formula | C13H20O |
| Wikipedia | (2E,4Z,7Z)-2,4,7-tridecatrienal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.302 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 8 |
| Complexity | 199.0 |
| 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 A A A A C A C g g A I C A A A A A A C I A C h S g A A A A A A g A A A I C A A A A E g I A A I A A Q A A A A A A g A A I g Y 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 = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 192.151 |
| Exact Mass | 192.151 |
| XLogP3 | None |
| XLogP3-AA | 4.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 3 |
| 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+ | 0.9837 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8589 |
| P-glycoprotein Substrate | Non-substrate | 0.6362 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8612 |
| Non-inhibitor | 0.6085 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8834 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5260 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7894 |
| CYP450 2D6 Substrate | Non-substrate | 0.8567 |
| CYP450 3A4 Substrate | Non-substrate | 0.7325 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7244 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9285 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9653 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9519 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9911 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7617 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7909 |
| Non-inhibitor | 0.8947 | |
| AMES Toxicity | Non AMES toxic | 0.9446 |
| Carcinogens | Carcinogens | 0.5691 |
| Fish Toxicity | High FHMT | 0.9797 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9999 |
| Honey Bee Toxicity | High HBT | 0.7513 |
| Biodegradation | Ready biodegradable | 0.6163 |
| Acute Oral Toxicity | III | 0.8135 |
| Carcinogenicity (Three-class) | Non-required | 0.6467 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1892 | LogS |
| Caco-2 Permeability | 1.4002 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5307 | LD50, mol/kg |
| Fish Toxicity | -0.9070 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.7259 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty aldehydes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty aldehyde - Enal - Alpha,beta-unsaturated aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. |
From ClassyFire