ChemFOnt: Showing chemical card for 6-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000132393)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:03:16 UTC

Chemfont ID

CFc000132393

Molecule Identification

Common Name

6-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Based on a literature review very few articles have been published on 6-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₀H₂₄O₁₄

Average Molecular Weight

608.508

Monoisotopic Molecular Weight

608.116605453

IUPAC Name

6-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-3-yl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2=C(C3C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=CC=C3)C3=C(C(O)=C2)C(=O)C=CO3)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C30H24O14/c31-12-8-14(33)19-16(9-12)42-26(11-4-2-1-3-5-11)21(22(19)35)20-17(10-15(34)18-13(32)6-7-41-27(18)20)43-30-25(38)23(36)24(37)28(44-30)29(39)40/h1-10,21,23-26,28,30-31,33-34,36-38H,(H,39,40)

InChI Key

ZSXMHILEAHZYBD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Pyranoisoflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyisoflavonoid
Isoflavanone
Hydroxyflavonoid
Flavan
Isoflavonoid
Isoflavonoid skeleton
Isoflavan
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monosaccharide
Pyran
Monocyclic benzene moiety
Hydroxy acid
Oxane
Vinylogous acid
Heteroaromatic compound
Ketone
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Polyol
Carboxylic acid derivative
Carboxylic acid
Ether
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.6 g/L	ALOGPS
logP	2.37	ALOGPS
logP	2.61	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.69	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	145.18 m³·mol⁻¹	ChemAxon
Polarizability	56.9 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0151984

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-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000132393)

MOL for CFc000132393 (6-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000132393 (6-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000132393 (6-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000132393 (6-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000132393 (6-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000132393 (6-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000132393 (6-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000132393 (6-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000132393 (6-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000132393 (6-{[8-(5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)