ChemFOnt: Showing chemical card for 6-({3-carboxy-3-hydroxy-2-[(4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000129731)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:58:51 UTC

Chemfont ID

CFc000129731

Molecule Identification

Common Name

6-({3-carboxy-3-hydroxy-2-[(4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({3-carboxy-3-hydroxy-2-[(4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4. Based on a literature review very few articles have been published on 6-({3-carboxy-3-hydroxy-2-[(4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({3-carboxy-3-hydroxy-2-[(4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₅H₂₄O₁₄

Average Molecular Weight

548.453

Monoisotopic Molecular Weight

548.116605453

IUPAC Name

6-({3-carboxy-3-hydroxy-2-[(4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({3-carboxy-3-hydroxy-2-[(4-oxo-3-phenyl-2,3-dihydro-1-benzopyran-7-yl)oxy]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(C(OC1=CC2=C(C=C1)C(=O)C(CO2)C1=CC=CC=C1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C25H24O14/c26-15-12-7-6-11(8-14(12)36-9-13(15)10-4-2-1-3-5-10)37-21(19(30)22(31)32)24(35)39-25-18(29)16(27)17(28)20(38-25)23(33)34/h1-8,13,16-21,25,27-30H,9H2,(H,31,32)(H,33,34)

InChI Key

OIOYBGBZTQICEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavanones

Alternative Parents

Substituents

Isoflavanone
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Phenoxyacetate
Chromone
Chromane
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Fatty acid ester
Beta-hydroxy acid
Benzenoid
Hydroxy acid
Oxane
Fatty acyl
Monocyclic benzene moiety
Alpha-hydroxy acid
Pyran
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149322)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.79 g/L	ALOGPS
logP	0.76	ALOGPS
logP	-0.43	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.51	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.58 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	122.45 m³·mol⁻¹	ChemAxon
Polarizability	50.2 Å³	ChemAxon
Number of Rings	4	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

HMDB0149322

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-({3-carboxy-3-hydroxy-2-[(4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000129731)

MOL for CFc000129731 (6-({3-carboxy-3-hydroxy-2-[(4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000129731 (6-({3-carboxy-3-hydroxy-2-[(4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000129731 (6-({3-carboxy-3-hydroxy-2-[(4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000129731 (6-({3-carboxy-3-hydroxy-2-[(4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000129731 (6-({3-carboxy-3-hydroxy-2-[(4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000129731 (6-({3-carboxy-3-hydroxy-2-[(4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000129731 (6-({3-carboxy-3-hydroxy-2-[(4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000129731 (6-({3-carboxy-3-hydroxy-2-[(4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000129731 (6-({3-carboxy-3-hydroxy-2-[(4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000129731 (6-({3-carboxy-3-hydroxy-2-[(4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)