ChemFOnt: Showing chemical card for 6-({3-carboxy-2-[(5,6-dihydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3-hydroxypropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000129793)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:58:56 UTC

Chemfont ID

CFc000129793

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₅H₂₄O₁₆

Average Molecular Weight

580.451

Monoisotopic Molecular Weight

580.106434693

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC(C(OC1=C(O)C(O)=C2C(=O)C(COC2=C1)C1=CC=CC=C1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C25H24O16/c26-13-9(8-4-2-1-3-5-8)7-38-10-6-11(14(27)15(28)12(10)13)39-21(19(32)22(33)34)24(37)41-25-18(31)16(29)17(30)20(40-25)23(35)36/h1-6,9,16-21,25,27-32H,7H2,(H,33,34)(H,35,36)

InChI Key

KXUCNLNYPWUYES-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

Hydroxyisoflavonoid
Isoflavanone
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Phenoxyacetate
Chromone
Disaccharide
Chromane
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Beta-hydroxy acid
Alkyl aryl ether
Alpha-hydroxy acid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Hydroxy acid
Pyran
Oxane
Vinylogous acid
Carboxylic acid ester
Ketone
Secondary alcohol
Acetal
Ether
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149384)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.59 g/L	ALOGPS
logP	1.05	ALOGPS
logP	-0.38	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.38	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	267.04 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	126.41 m³·mol⁻¹	ChemAxon
Polarizability	51.72 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

HMDB0149384

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-2-[(5,6-dihydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3-hydroxypropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000129793)

MOL for CFc000129793 (6-({3-carboxy-2-[(5,6-dihydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3-hydroxypropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000129793 (6-({3-carboxy-2-[(5,6-dihydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3-hydroxypropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000129793 (6-({3-carboxy-2-[(5,6-dihydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3-hydroxypropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000129793 (6-({3-carboxy-2-[(5,6-dihydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3-hydroxypropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000129793 (6-({3-carboxy-2-[(5,6-dihydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3-hydroxypropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000129793 (6-({3-carboxy-2-[(5,6-dihydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3-hydroxypropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000129793 (6-({3-carboxy-2-[(5,6-dihydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3-hydroxypropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000129793 (6-({3-carboxy-2-[(5,6-dihydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3-hydroxypropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000129793 (6-({3-carboxy-2-[(5,6-dihydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3-hydroxypropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000129793 (6-({3-carboxy-2-[(5,6-dihydroxy-4-oxo-3-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3-hydroxypropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)