ChemFOnt: Showing chemical card for (-)-Ligballinol (CFc000332928)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:32 UTC

Chemfont ID

CFc000332928

Molecule Identification

Common Name

(-)-Ligballinol

Definition

(+)-ligballinol is a member of the class of compounds known as furanoid lignans. Furanoid lignans are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units (+)-ligballinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (+)-ligballinol can be found in pulses, which makes (+)-ligballinol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₁₈O₄

Average Molecular Weight

298.3331

Monoisotopic Molecular Weight

298.120509064

IUPAC Name

4-[4-(4-hydroxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenol

Traditional Name

4-[4-(4-hydroxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenol

CAS Registry Number

55332-75-7

SMILES

OC1=CC=C(C=C1)C1OCC2C1COC2C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C18H18O4/c19-13-5-1-11(2-6-13)17-15-9-22-18(16(15)10-21-17)12-3-7-14(20)8-4-12/h1-8,15-20H,9-10H2

InChI Key

AYMLHOROIXAYPH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Furofuran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0029543)

Food

Pulse

Bean

Adzuki bean (FooDB: FOOD00198)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.039 g/L	ALOGPS
logP	2.33	ALOGPS
logP	2.59	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	82.17 m³·mol⁻¹	ChemAxon
Polarizability	31.77 Å³	ChemAxon
Number of Rings	4	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

HMDB0029543

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000687

KNApSAcK ID

Not Available

Chemspider ID

7972048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9796282

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (-)-Ligballinol (CFc000332928)

MOL for CFc000332928 ((-)-Ligballinol)

3D MOL for CFc000332928 ((-)-Ligballinol)

3D SDF for CFc000332928 ((-)-Ligballinol)

3D-SDF for CFc000332928 ((-)-Ligballinol)

PDB for CFc000332928 ((-)-Ligballinol)

3D PDB for CFc000332928 ((-)-Ligballinol)

SMILES for CFc000332928 ((-)-Ligballinol)

INCHI for CFc000332928 ((-)-Ligballinol)

Structure for CFc000332928 ((-)-Ligballinol)

3D Structure for CFc000332928 ((-)-Ligballinol)