ChemFOnt: Showing chemical card for Ferulsinaic acid (CFc000231766)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:00:24 UTC

Chemfont ID

CFc000231766

Molecule Identification

Common Name

Ferulsinaic acid

Definition

3-[1,3-dimethyl-5-(2-methylprop-1-en-1-yl)-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}cyclopentyl]propanoic acid belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on 3-[1,3-dimethyl-5-(2-methylprop-1-en-1-yl)-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}cyclopentyl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[1,3-Dimethyl-5-(2-methylprop-1-en-1-yl)-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}cyclopentyl]propanoate	Generator
Ferulsinaate	Generator

Chemical Formula

C₂₄H₃₀O₅

Average Molecular Weight

398.499

Monoisotopic Molecular Weight

398.209324066

IUPAC Name

3-[1,3-dimethyl-5-(2-methylprop-1-en-1-yl)-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}cyclopentyl]propanoic acid

Traditional Name

3-[1,3-dimethyl-5-(2-methylprop-1-en-1-yl)-2-{[(2-oxochromen-7-yl)oxy]methyl}cyclopentyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC1CC(C=C(C)C)C(C)(CCC(O)=O)C1COC1=CC2=C(C=CC(=O)O2)C=C1

InChI Identifier

InChI=1S/C24H30O5/c1-15(2)11-18-12-16(3)20(24(18,4)10-9-22(25)26)14-28-19-7-5-17-6-8-23(27)29-21(17)13-19/h5-8,11,13,16,18,20H,9-10,12,14H2,1-4H3,(H,25,26)

InChI Key

OFSGQKZUVVKFEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Coumarin
Aromatic monoterpenoid
Benzopyran
Bicyclic monoterpenoid
11-noriridane monoterpenoid
Monoterpenoid
1-benzopyran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Ether
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	4.87	ALOGPS
logP	4.8	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	112.74 m³·mol⁻¹	ChemAxon
Polarizability	44.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0252236

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ferulsinaic acid (CFc000231766)

MOL for CFc000231766 (Ferulsinaic acid)

3D MOL for CFc000231766 (Ferulsinaic acid)

3D SDF for CFc000231766 (Ferulsinaic acid)

3D-SDF for CFc000231766 (Ferulsinaic acid)

PDB for CFc000231766 (Ferulsinaic acid)

3D PDB for CFc000231766 (Ferulsinaic acid)

SMILES for CFc000231766 (Ferulsinaic acid)

INCHI for CFc000231766 (Ferulsinaic acid)

Structure for CFc000231766 (Ferulsinaic acid)

3D Structure for CFc000231766 (Ferulsinaic acid)