ChemFOnt: Showing chemical card for 6-{2-[2-(1,2-dihydroxypropan-2-yl)-4-methoxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000130077)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:23 UTC

Chemfont ID

CFc000130077

Molecule Identification

Common Name

6-{2-[2-(1,2-dihydroxypropan-2-yl)-4-methoxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{2-[2-(1,2-dihydroxypropan-2-yl)-4-methoxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-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 6-{2-[2-(1,2-dihydroxypropan-2-yl)-4-methoxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{2-[2-(1,2-dihydroxypropan-2-yl)-4-methoxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₇H₂₈O₁₄

Average Molecular Weight

576.507

Monoisotopic Molecular Weight

576.147905582

IUPAC Name

6-{2-[2-(1,2-dihydroxypropan-2-yl)-4-methoxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{2-[2-(1,2-dihydroxypropan-2-yl)-4-methoxy-7-oxo-2H,3H-furo[3,2-g]chromen-6-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C2CC(OC2=CC2=C1C=C(C(=O)O2)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(O)C=C1)C(C)(O)CO

InChI Identifier

InChI=1S/C27H28O14/c1-27(36,9-28)18-7-14-16(38-18)8-17-13(22(14)37-2)6-12(25(35)39-17)11-4-3-10(29)5-15(11)40-26-21(32)19(30)20(31)23(41-26)24(33)34/h3-6,8,18-21,23,26,28-32,36H,7,9H2,1-2H3,(H,33,34)

InChI Key

BQUAEVLEDXMFEU-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
Psoralen
1-o-glucuronide
Furanocoumarin
Linear furanocoumarin
Glucuronic acid or derivatives
Coumarin
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Coumaran
Anisole
Phenol ether
Phenoxy compound
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
Hydroxy acid
Oxane
Pyran
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary alcohol
Lactone
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Acetal
Ether
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149668)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.64 g/L	ALOGPS
logP	0.25	ALOGPS
logP	-0.36	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	134.77 m³·mol⁻¹	ChemAxon
Polarizability	55.6 Å³	ChemAxon
Number of Rings	5	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

HMDB0149668

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 6-{2-[2-(1,2-dihydroxypropan-2-yl)-4-methoxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000130077)

MOL for CFc000130077 (6-{2-[2-(1,2-dihydroxypropan-2-yl)-4-methoxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000130077 (6-{2-[2-(1,2-dihydroxypropan-2-yl)-4-methoxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000130077 (6-{2-[2-(1,2-dihydroxypropan-2-yl)-4-methoxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000130077 (6-{2-[2-(1,2-dihydroxypropan-2-yl)-4-methoxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000130077 (6-{2-[2-(1,2-dihydroxypropan-2-yl)-4-methoxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000130077 (6-{2-[2-(1,2-dihydroxypropan-2-yl)-4-methoxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000130077 (6-{2-[2-(1,2-dihydroxypropan-2-yl)-4-methoxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000130077 (6-{2-[2-(1,2-dihydroxypropan-2-yl)-4-methoxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000130077 (6-{2-[2-(1,2-dihydroxypropan-2-yl)-4-methoxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000130077 (6-{2-[2-(1,2-dihydroxypropan-2-yl)-4-methoxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-6-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)