ChemFOnt: Showing chemical card for 2,4,6,8-Decatetraenoic acid dehydropiperidide (CFc000014616)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:03:24 UTC

Chemfont ID

CFc000014616

Molecule Identification

Common Name

2,4,6,8-Decatetraenoic acid dehydropiperidide

Definition

2,4,6,8-Decatetraenoic acid dehydropiperidide is found in herbs and spices. 2,4,6,8-Decatetraenoic acid dehydropiperidide is an alkaloid from Achillea millefolium (yarrow).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4,6,8-Decatetraenoate dehydropiperidide	Generator

Chemical Formula

C₁₅H₁₉NO

Average Molecular Weight

229.3175

Monoisotopic Molecular Weight

229.146664235

IUPAC Name

(2E,4Z,6E,8E)-1-(1,2,3,4-tetrahydropyridin-1-yl)deca-2,4,6,8-tetraen-1-one

Traditional Name

(2E,4Z,6E,8E)-1-(3,4-dihydro-2H-pyridin-1-yl)deca-2,4,6,8-tetraen-1-one

CAS Registry Number

43110-68-5

SMILES

C\C=C\C=C\C=C/C=C/C(=O)N1CCCC=C1

InChI Identifier

InChI=1S/C15H19NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-7,9-10,12-13H,8,11,14H2,1H3/b3-2+,5-4+,7-6-,12-9+

InChI Key

JLBTYPJRECBOEI-XOSAMSDTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Tetrahydropyridines

Alternative Parents

Substituents

Tetrahydropyridine
Tertiary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033531)
Cell membrane (HMDB: HMDB0033531)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033531)

Source

Exogenous

Exogenous (HMDB: HMDB0033531)

Food

Food (HMDB: HMDB0033531)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033531)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033531)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.05 g/L	ALOGPS
logP	3.97	ALOGPS
logP	3	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.77 m³·mol⁻¹	ChemAxon
Polarizability	27.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0033531

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011590

KNApSAcK ID

C00054212

Chemspider ID

30777017

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751450

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4,6,8-Decatetraenoic acid dehydropiperidide (CFc000014616)

MOL for CFc000014616 (2,4,6,8-Decatetraenoic acid dehydropiperidide)

3D MOL for CFc000014616 (2,4,6,8-Decatetraenoic acid dehydropiperidide)

3D SDF for CFc000014616 (2,4,6,8-Decatetraenoic acid dehydropiperidide)

3D-SDF for CFc000014616 (2,4,6,8-Decatetraenoic acid dehydropiperidide)

PDB for CFc000014616 (2,4,6,8-Decatetraenoic acid dehydropiperidide)

3D PDB for CFc000014616 (2,4,6,8-Decatetraenoic acid dehydropiperidide)

SMILES for CFc000014616 (2,4,6,8-Decatetraenoic acid dehydropiperidide)

INCHI for CFc000014616 (2,4,6,8-Decatetraenoic acid dehydropiperidide)

Structure for CFc000014616 (2,4,6,8-Decatetraenoic acid dehydropiperidide)

3D Structure for CFc000014616 (2,4,6,8-Decatetraenoic acid dehydropiperidide)