ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{5-hydroxy-2-[6-(4-hydroxy-3-methylbut-2-en-1-yl)-5,7-dimethoxy-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid (CFc000126550)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:53:56 UTC

Chemfont ID

CFc000126550

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{5-hydroxy-2-[6-(4-hydroxy-3-methylbut-2-en-1-yl)-5,7-dimethoxy-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{5-hydroxy-2-[6-(4-hydroxy-3-methylbut-2-en-1-yl)-5,7-dimethoxy-2-oxo-2H-chromen-3-yl]phenoxy}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-{5-hydroxy-2-[6-(4-hydroxy-3-methylbut-2-en-1-yl)-5,7-dimethoxy-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{5-hydroxy-2-[6-(4-hydroxy-3-methylbut-2-en-1-yl)-5,7-dimethoxy-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₈H₃₀O₁₃

Average Molecular Weight

574.535

Monoisotopic Molecular Weight

574.168641026

IUPAC Name

3,4,5-trihydroxy-6-{5-hydroxy-2-[6-(4-hydroxy-3-methylbut-2-en-1-yl)-5,7-dimethoxy-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{5-hydroxy-2-[6-(4-hydroxy-3-methylbut-2-en-1-yl)-5,7-dimethoxy-2-oxochromen-3-yl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C(C(=O)O2)C2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C(O)C=C2)C(OC)=C1CC=C(C)CO

InChI Identifier

InChI=1S/C28H30O13/c1-12(11-29)4-6-15-18(37-2)10-20-17(24(15)38-3)9-16(27(36)39-20)14-7-5-13(30)8-19(14)40-28-23(33)21(31)22(32)25(41-28)26(34)35/h4-5,7-10,21-23,25,28-33H,6,11H2,1-3H3,(H,34,35)

InChI Key

AUVHOGUNHNSPLE-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

Isoflav-3-enone skeleton
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
Coumarin
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Anisole
Pyranone
Beta-hydroxy acid
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Hydroxy acid
Pyran
Benzenoid
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Lactone
Polyol
Ether
Acetal
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Organooxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0146141)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	1.72	ALOGPS
logP	1.03	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	140.92 m³·mol⁻¹	ChemAxon
Polarizability	56.52 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

HMDB0146141

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-{5-hydroxy-2-[6-(4-hydroxy-3-methylbut-2-en-1-yl)-5,7-dimethoxy-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid (CFc000126550)

MOL for CFc000126550 (3,4,5-trihydroxy-6-{5-hydroxy-2-[6-(4-hydroxy-3-methylbut-2-en-1-yl)-5,7-dimethoxy-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)

3D MOL for CFc000126550 (3,4,5-trihydroxy-6-{5-hydroxy-2-[6-(4-hydroxy-3-methylbut-2-en-1-yl)-5,7-dimethoxy-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)

3D SDF for CFc000126550 (3,4,5-trihydroxy-6-{5-hydroxy-2-[6-(4-hydroxy-3-methylbut-2-en-1-yl)-5,7-dimethoxy-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)

3D-SDF for CFc000126550 (3,4,5-trihydroxy-6-{5-hydroxy-2-[6-(4-hydroxy-3-methylbut-2-en-1-yl)-5,7-dimethoxy-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)

PDB for CFc000126550 (3,4,5-trihydroxy-6-{5-hydroxy-2-[6-(4-hydroxy-3-methylbut-2-en-1-yl)-5,7-dimethoxy-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)

3D PDB for CFc000126550 (3,4,5-trihydroxy-6-{5-hydroxy-2-[6-(4-hydroxy-3-methylbut-2-en-1-yl)-5,7-dimethoxy-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)

SMILES for CFc000126550 (3,4,5-trihydroxy-6-{5-hydroxy-2-[6-(4-hydroxy-3-methylbut-2-en-1-yl)-5,7-dimethoxy-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)

INCHI for CFc000126550 (3,4,5-trihydroxy-6-{5-hydroxy-2-[6-(4-hydroxy-3-methylbut-2-en-1-yl)-5,7-dimethoxy-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)

Structure for CFc000126550 (3,4,5-trihydroxy-6-{5-hydroxy-2-[6-(4-hydroxy-3-methylbut-2-en-1-yl)-5,7-dimethoxy-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)

3D Structure for CFc000126550 (3,4,5-trihydroxy-6-{5-hydroxy-2-[6-(4-hydroxy-3-methylbut-2-en-1-yl)-5,7-dimethoxy-2-oxo-2H-chromen-3-yl]phenoxy}oxane-2-carboxylic acid)