ChemFOnt: Showing chemical card for Arctinone A acetate (CFc000281823)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:35 UTC

Chemfont ID

CFc000281823

Molecule Identification

Common Name

Arctinone A acetate

Definition

Arctinone a acetate is a member of the class of compounds known as bi- and oligothiophenes. Bi- and oligothiophenes are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. Arctinone a acetate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Arctinone a acetate can be found in burdock, which makes arctinone a acetate a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-oxo-2-[5'-(Prop-1-yn-1-yl)-[2,2'-bithiophene]-5-yl]ethyl acetic acid	Generator
Arctinone a acetic acid	Generator

Chemical Formula

C₁₅H₁₂O₃S₂

Average Molecular Weight

304.384

Monoisotopic Molecular Weight

304.02278563

IUPAC Name

2-oxo-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethyl acetate

Traditional Name

2-oxo-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethyl acetate

CAS Registry Number

None

SMILES

CC#CC1=CC=C(S1)C1=CC=C(S1)C(=O)COC(C)=O

InChI Identifier

InChI=1S/C15H12O3S2/c1-3-4-11-5-6-14(19-11)15-8-7-13(20-15)12(17)9-18-10(2)16/h5-8H,9H2,1-2H3

InChI Key

FTJMUOBDALJHSD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Bi- and oligothiophenes

Sub Class

Not Available

Direct Parent

Bi- and oligothiophenes

Alternative Parents

Substituents

Bithiophene
Aryl ketone
Aryl alkyl ketone
2,5-disubstituted thiophene
Alpha-acyloxy ketone
Thiophene
Heteroaromatic compound
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302307)

Food

Vegetable

Root vegetable

Burdock (FooDB: FOOD00017)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	3.75	ALOGPS
logP	3.61	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.52	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	76.47 m³·mol⁻¹	ChemAxon
Polarizability	32.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302307

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004087

KNApSAcK ID

Not Available

Chemspider ID

59696670

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 Arctinone A acetate (CFc000281823)

MOL for CFc000281823 (Arctinone A acetate)

3D MOL for CFc000281823 (Arctinone A acetate)

3D SDF for CFc000281823 (Arctinone A acetate)

3D-SDF for CFc000281823 (Arctinone A acetate)

PDB for CFc000281823 (Arctinone A acetate)

3D PDB for CFc000281823 (Arctinone A acetate)

SMILES for CFc000281823 (Arctinone A acetate)

INCHI for CFc000281823 (Arctinone A acetate)

Structure for CFc000281823 (Arctinone A acetate)

3D Structure for CFc000281823 (Arctinone A acetate)