ChemFOnt: Showing chemical card for Arctinone B (CFc000333392)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:26 UTC

Chemfont ID

CFc000333392

Molecule Identification

Common Name

Arctinone B

Definition

Arctinone b 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 b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Arctinone b can be found in burdock, which makes arctinone b a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₀OS₂

Average Molecular Weight

246.348

Monoisotopic Molecular Weight

246.017306322

IUPAC Name

1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethan-1-one

Traditional Name

1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethanone

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C13H10OS2/c1-3-4-10-5-6-12(15-10)13-8-7-11(16-13)9(2)14/h5-8H,1-2H3

InChI Key

UPOWHCBUDJLAIB-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 alkyl ketone
Aryl ketone
2,5-disubstituted thiophene
Heteroaromatic compound
Thiophene
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Vegetable

Root vegetable

Burdock (FooDB: FOOD00017)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	4.37	ALOGPS
logP	3.98	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.9	ChemAxon
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	65.62 m³·mol⁻¹	ChemAxon
Polarizability	27.2 Å³	ChemAxon
Number of Rings	2	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

HMDB0302305

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004085

KNApSAcK ID

Not Available

Chemspider ID

8190390

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 B (CFc000333392)

MOL for CFc000333392 (Arctinone B)

3D MOL for CFc000333392 (Arctinone B)

3D SDF for CFc000333392 (Arctinone B)

3D-SDF for CFc000333392 (Arctinone B)

PDB for CFc000333392 (Arctinone B)

3D PDB for CFc000333392 (Arctinone B)

SMILES for CFc000333392 (Arctinone B)

INCHI for CFc000333392 (Arctinone B)

Structure for CFc000333392 (Arctinone B)

3D Structure for CFc000333392 (Arctinone B)