ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-[(6-{7-oxo-7H-furo[3,2-g]chromen-6-yl}-2H-1,3-benzodioxol-5-yl)oxy]oxane-2-carboxylic acid (CFc000128638)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:57:10 UTC

Chemfont ID

CFc000128638

Molecule Identification

Common Name

3,4,5-trihydroxy-6-[(6-{7-oxo-7H-furo[3,2-g]chromen-6-yl}-2H-1,3-benzodioxol-5-yl)oxy]oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-[(6-{7-oxo-7H-furo[3,2-g]chromen-6-yl}-2H-1,3-benzodioxol-5-yl)oxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as isoflav-3-enones. These are flavonoids with a structure based on an isoflav-3-ene skeleton bearing an oxo-group at position C2. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-[(6-{7-oxo-7H-furo[3,2-g]chromen-6-yl}-2H-1,3-benzodioxol-5-yl)oxy]oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-[(6-{7-oxo-7H-furo[3,2-g]chromen-6-yl}-2H-1,3-benzodioxol-5-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₂₄H₁₈O₁₂

Average Molecular Weight

498.396

Monoisotopic Molecular Weight

498.07982602

IUPAC Name

3,4,5-trihydroxy-6-[(6-{7-oxo-7H-furo[3,2-g]chromen-6-yl}-2H-1,3-benzodioxol-5-yl)oxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[(6-{7-oxofuro[3,2-g]chromen-6-yl}-2H-1,3-benzodioxol-5-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2=CC3=C(OCO3)C=C2C2=CC3=C(OC2=O)C=C2OC=CC2=C3)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C24H18O12/c25-18-19(26)21(22(28)29)36-24(20(18)27)35-15-7-17-16(32-8-33-17)5-11(15)12-4-10-3-9-1-2-31-13(9)6-14(10)34-23(12)30/h1-7,18-21,24-27H,8H2,(H,28,29)

InChI Key

XOJQVEIHDHVCKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflav-3-enones. These are flavonoids with a structure based on an isoflav-3-ene skeleton bearing an oxo-group at position C2.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-3-enes

Direct Parent

Isoflav-3-enones

Alternative Parents

Substituents

Furanoisoflavonoid skeleton
Isoflav-3-enone skeleton
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Linear furanocoumarin
Furanocoumarin
Psoralen
Glucuronic acid or derivatives
O-glycosyl compound
Coumarin
Glycosyl compound
Benzopyran
1-benzopyran
Benzodioxole
Benzofuran
Beta-hydroxy acid
Pyranone
Benzenoid
Pyran
Hydroxy acid
Oxane
Monosaccharide
Heteroaromatic compound
Furan
Lactone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148229)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.49 g/L	ALOGPS
logP	1.55	ALOGPS
logP	0.98	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.7	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	174.35 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.6 m³·mol⁻¹	ChemAxon
Polarizability	46.68 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0148229

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-trihydroxy-6-[(6-{7-oxo-7H-furo[3,2-g]chromen-6-yl}-2H-1,3-benzodioxol-5-yl)oxy]oxane-2-carboxylic acid (CFc000128638)

MOL for CFc000128638 (3,4,5-trihydroxy-6-[(6-{7-oxo-7H-furo[3,2-g]chromen-6-yl}-2H-1,3-benzodioxol-5-yl)oxy]oxane-2-carboxylic acid)

3D MOL for CFc000128638 (3,4,5-trihydroxy-6-[(6-{7-oxo-7H-furo[3,2-g]chromen-6-yl}-2H-1,3-benzodioxol-5-yl)oxy]oxane-2-carboxylic acid)

3D SDF for CFc000128638 (3,4,5-trihydroxy-6-[(6-{7-oxo-7H-furo[3,2-g]chromen-6-yl}-2H-1,3-benzodioxol-5-yl)oxy]oxane-2-carboxylic acid)

3D-SDF for CFc000128638 (3,4,5-trihydroxy-6-[(6-{7-oxo-7H-furo[3,2-g]chromen-6-yl}-2H-1,3-benzodioxol-5-yl)oxy]oxane-2-carboxylic acid)

PDB for CFc000128638 (3,4,5-trihydroxy-6-[(6-{7-oxo-7H-furo[3,2-g]chromen-6-yl}-2H-1,3-benzodioxol-5-yl)oxy]oxane-2-carboxylic acid)

3D PDB for CFc000128638 (3,4,5-trihydroxy-6-[(6-{7-oxo-7H-furo[3,2-g]chromen-6-yl}-2H-1,3-benzodioxol-5-yl)oxy]oxane-2-carboxylic acid)

SMILES for CFc000128638 (3,4,5-trihydroxy-6-[(6-{7-oxo-7H-furo[3,2-g]chromen-6-yl}-2H-1,3-benzodioxol-5-yl)oxy]oxane-2-carboxylic acid)

INCHI for CFc000128638 (3,4,5-trihydroxy-6-[(6-{7-oxo-7H-furo[3,2-g]chromen-6-yl}-2H-1,3-benzodioxol-5-yl)oxy]oxane-2-carboxylic acid)

Structure for CFc000128638 (3,4,5-trihydroxy-6-[(6-{7-oxo-7H-furo[3,2-g]chromen-6-yl}-2H-1,3-benzodioxol-5-yl)oxy]oxane-2-carboxylic acid)

3D Structure for CFc000128638 (3,4,5-trihydroxy-6-[(6-{7-oxo-7H-furo[3,2-g]chromen-6-yl}-2H-1,3-benzodioxol-5-yl)oxy]oxane-2-carboxylic acid)