ChemFOnt: Showing chemical card for trans-Miyabenol C (CFc000336847)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:30:14 UTC

Chemfont ID

CFc000336847

Molecule Identification

Common Name

trans-Miyabenol C

Definition

Cis-miyabenol c is a member of the class of compounds known as 2-arylbenzofuran flavonoids. 2-arylbenzofuran flavonoids are phenylpropanoids containing the 2-phenylbenzofuran moiety. Cis-miyabenol c is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cis-miyabenol c can be found in fennel and herbs and spices, which makes cis-miyabenol c a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+)-cis-Miyabenol C	HMDB

Chemical Formula

C₄₂H₃₂O₉

Average Molecular Weight

680.6981

Monoisotopic Molecular Weight

680.204632622

IUPAC Name

5-{6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol

Traditional Name

5-{6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol

CAS Registry Number

109605-83-6

SMILES

OC1=CC=C(\C=C\C2=CC(O)=CC3=C2C(C(O3)C2=CC=C(O)C=C2)C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

InChI Identifier

InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1+

InChI Key

RKFYYCKIHVEWHX-DAFODLJHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
1-phenylcoumaran
Stilbene
Coumaran
Styrene
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0041555)

Food

Herb and spice

Herb

Fennel (FooDB: FOOD00082)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	5.95	ALOGPS
logP	8.52	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	8.63	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	192.62 m³·mol⁻¹	ChemAxon
Polarizability	70.74 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0041555

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021540

KNApSAcK ID

C00034466

Chemspider ID

4534526

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5388319

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for trans-Miyabenol C (CFc000336847)

MOL for CFc000336847 (trans-Miyabenol C)

3D MOL for CFc000336847 (trans-Miyabenol C)

3D SDF for CFc000336847 (trans-Miyabenol C)

3D-SDF for CFc000336847 (trans-Miyabenol C)

PDB for CFc000336847 (trans-Miyabenol C)

3D PDB for CFc000336847 (trans-Miyabenol C)

SMILES for CFc000336847 (trans-Miyabenol C)

INCHI for CFc000336847 (trans-Miyabenol C)

Structure for CFc000336847 (trans-Miyabenol C)

3D Structure for CFc000336847 (trans-Miyabenol C)