ChemFOnt: Showing chemical card for Furocoumarinic acid glucoside (CFc000010835)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:58:24 UTC

Chemfont ID

CFc000010835

Molecule Identification

Common Name

Furocoumarinic acid glucoside

Definition

Furocoumarinic acid glucoside is found in fruits. Furocoumarinic acid glucoside is reported from Ficus carica (fig

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Furocoumarinate glucoside	Generator
(2E)-3-(6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)prop-2-enoate	HMDB

Chemical Formula

C₁₇H₁₈O₉

Average Molecular Weight

366.3194

Monoisotopic Molecular Weight

366.095082174

IUPAC Name

(2E)-3-(6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)prop-2-enoic acid

Traditional Name

(2E)-3-(6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)prop-2-enoic acid

CAS Registry Number

95-01-2

SMILES

OCC1OC(OC2=C(\C=C\C(O)=O)C=C3C=COC3=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C17H18O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h1-6,12,14-18,21-23H,7H2,(H,19,20)/b2-1+

InChI Key

XRLPSAYLYDMYGX-OWOJBTEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Coumaric acid
Coumaric acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Benzofuran
Styrene
Monosaccharide
Oxane
Benzenoid
Furan
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029601)
Cytoplasm (HMDB: HMDB0029601)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029601)

Source

Endogenous

Endogenous (HMDB: HMDB0029601)

Plant

Plant (HMDB: HMDB0029601)

Exogenous

Food

Food (HMDB: HMDB0029601)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0029601)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.6 g/L	ALOGPS
logP	-0.14	ALOGPS
logP	-0.28	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	86.03 m³·mol⁻¹	ChemAxon
Polarizability	35.19 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	No	ChemAxon

External Links

HMDB ID

HMDB0029601

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021668

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

131750885

PDB ID

Not Available

ChEBI ID

175691

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Furocoumarinic acid glucoside (CFc000010835)

MOL for CFc000010835 (Furocoumarinic acid glucoside)

3D MOL for CFc000010835 (Furocoumarinic acid glucoside)

3D SDF for CFc000010835 (Furocoumarinic acid glucoside)

3D-SDF for CFc000010835 (Furocoumarinic acid glucoside)

PDB for CFc000010835 (Furocoumarinic acid glucoside)

3D PDB for CFc000010835 (Furocoumarinic acid glucoside)

SMILES for CFc000010835 (Furocoumarinic acid glucoside)

INCHI for CFc000010835 (Furocoumarinic acid glucoside)

Structure for CFc000010835 (Furocoumarinic acid glucoside)

3D Structure for CFc000010835 (Furocoumarinic acid glucoside)