ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-[(5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]oxane-2-carboxylic acid (CFc000109010)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:27:36 UTC

Chemfont ID

CFc000109010

Molecule Identification

Common Name

3,4,5-trihydroxy-6-[(5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-[(5-hydroxy-6-methoxy-4-oxo-2-phenyl-4h-chromen-7-yl)oxy]oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5,7-dihydroxy-6-methoxy-2-phenyl-4h-chromen-4-one. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Oroxylin a-7-O-b-D-glucuronide	Generator
Oroxylin a-7-O-β-D-glucuronide	Generator
3,4,5-Trihydroxy-6-[(5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]oxane-2-carboxylate	Generator
Oroxylin a-7-O-glucuronide	MeSH

Chemical Formula

C₂₂H₂₀O₁₁

Average Molecular Weight

460.391

Monoisotopic Molecular Weight

460.100561464

IUPAC Name

3,4,5-trihydroxy-6-[(5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

None

SMILES

COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C2OC(=CC(=O)C2=C1O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)

InChI Key

QXIPXNZUEQYPLZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3,5-triazines. 1,3,5-Triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 3, and 5.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

1,3,5-triazines

Alternative Parents

Substituents

1,3,5-triazine
Pyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0128601)

Plant

Plant (HMDB: HMDB0128601)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.2 g/L	ALOGPS
logP	1.2	ALOGPS
logP	0.9	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.71	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.41 m³·mol⁻¹	ChemAxon
Polarizability	44.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246212

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB087452

KNApSAcK ID

Not Available

Chemspider ID

20479177

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14655551

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-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]oxane-2-carboxylic acid (CFc000109010)

MOL for CFc000109010 (3,4,5-trihydroxy-6-[(5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]oxane-2-carboxylic acid)

3D MOL for CFc000109010 (3,4,5-trihydroxy-6-[(5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]oxane-2-carboxylic acid)

3D SDF for CFc000109010 (3,4,5-trihydroxy-6-[(5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]oxane-2-carboxylic acid)

3D-SDF for CFc000109010 (3,4,5-trihydroxy-6-[(5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]oxane-2-carboxylic acid)

PDB for CFc000109010 (3,4,5-trihydroxy-6-[(5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]oxane-2-carboxylic acid)

3D PDB for CFc000109010 (3,4,5-trihydroxy-6-[(5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]oxane-2-carboxylic acid)

SMILES for CFc000109010 (3,4,5-trihydroxy-6-[(5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]oxane-2-carboxylic acid)

INCHI for CFc000109010 (3,4,5-trihydroxy-6-[(5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]oxane-2-carboxylic acid)

Structure for CFc000109010 (3,4,5-trihydroxy-6-[(5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]oxane-2-carboxylic acid)

3D Structure for CFc000109010 (3,4,5-trihydroxy-6-[(5-hydroxy-6-methoxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]oxane-2-carboxylic acid)