ChemFOnt: Showing chemical card for 2,4,12-Octadecatrienoic acid piperidide (CFc000013212)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:31 UTC

Chemfont ID

CFc000013212

Molecule Identification

Common Name

2,4,12-Octadecatrienoic acid piperidide

Definition

2,4,12-Octadecatrienoic acid piperidide is an alkaloid from Piper retrofractum (Javanese long pepper

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4,12-Octadecatrienoate piperidide	Generator
1-(2,4,12-Octadecatrienoyl)piperidine	HMDB

Chemical Formula

C₂₃H₃₉NO

Average Molecular Weight

345.5619

Monoisotopic Molecular Weight

345.303164875

IUPAC Name

(2E,4Z,12E)-1-(piperidin-1-yl)octadeca-2,4,12-trien-1-one

Traditional Name

(2E,4Z,12E)-1-(piperidin-1-yl)octadeca-2,4,12-trien-1-one

CAS Registry Number

151391-71-8

SMILES

CCCCC\C=C\CCCCCC\C=C/C=C/C(=O)N1CCCCC1

InChI Identifier

InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h6-7,14-15,17,20H,2-5,8-13,16,18-19,21-22H2,1H3/b7-6+,15-14-,20-17+

InChI Key

HFWMTBWJCPVZTO-ZQACVTJVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

N-acylpiperidines

Direct Parent

N-acylpiperidines

Alternative Parents

Substituents

N-acyl-piperidine
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: HMDB0032034)
Cell membrane (HMDB: HMDB0032034)

Source

Endogenous

Endogenous (HMDB: HMDB0032034)

Exogenous

Food

Food (HMDB: HMDB0032034)

Exogenous (HMDB: HMDB0032034)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.1e-05 g/L	ALOGPS
logP	7.3	ALOGPS
logP	6.91	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	2.37	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	13	ChemAxon
Refractivity	113.37 m³·mol⁻¹	ChemAxon
Polarizability	44.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032034

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008734

KNApSAcK ID

C00057097

Chemspider ID

30776935

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751247

PDB ID

Not Available

ChEBI ID

174660

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4,12-Octadecatrienoic acid piperidide (CFc000013212)

MOL for CFc000013212 (2,4,12-Octadecatrienoic acid piperidide)

3D MOL for CFc000013212 (2,4,12-Octadecatrienoic acid piperidide)

3D SDF for CFc000013212 (2,4,12-Octadecatrienoic acid piperidide)

3D-SDF for CFc000013212 (2,4,12-Octadecatrienoic acid piperidide)

PDB for CFc000013212 (2,4,12-Octadecatrienoic acid piperidide)

3D PDB for CFc000013212 (2,4,12-Octadecatrienoic acid piperidide)

SMILES for CFc000013212 (2,4,12-Octadecatrienoic acid piperidide)

INCHI for CFc000013212 (2,4,12-Octadecatrienoic acid piperidide)

Structure for CFc000013212 (2,4,12-Octadecatrienoic acid piperidide)

3D Structure for CFc000013212 (2,4,12-Octadecatrienoic acid piperidide)