ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic acid (CFc000110556)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:29:51 UTC

Chemfont ID

CFc000110556

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxo-7h-furo[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-7h-furo[3,2-g]chromen-7-one. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an alkyl-OH-glucuronidation reaction. This alkyl-OH-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₃H₂₆O₁₃

Average Molecular Weight

510.448

Monoisotopic Molecular Weight

510.137340897

IUPAC Name

3,4,5-trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxofuro[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

None

SMILES

COC1=C2C=CC(=O)OC2=C(OCC(O)C(C)(C)OC2OC(C(O)C(O)C2O)C(O)=O)C2=C1C=CO2

InChI Identifier

InChI=1S/C23H26O13/c1-23(2,36-22-15(28)13(26)14(27)19(35-22)21(29)30)11(24)8-33-20-17-10(6-7-32-17)16(31-3)9-4-5-12(25)34-18(9)20/h4-7,11,13-15,19,22,24,26-28H,8H2,1-3H3,(H,29,30)

InChI Key

KDOXXTHMQQQVIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

5-methoxypsoralens

Alternative Parents

Substituents

5-methoxypsoralen
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzofuran
Anisole
Pyranone
Beta-hydroxy acid
Alkyl aryl ether
Pyran
Oxane
Monosaccharide
Hydroxy acid
Benzenoid
Furan
Heteroaromatic compound
Secondary alcohol
Lactone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0130147)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.87 g/L	ALOGPS
logP	0.33	ALOGPS
logP	-0.45	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	194.58 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.91 m³·mol⁻¹	ChemAxon
Polarizability	49.12 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

HMDB0130147

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB088965

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

131836349

PDB ID

Not Available

ChEBI ID

190804

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic acid (CFc000110556)

MOL for CFc000110556 (3,4,5-trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000110556 (3,4,5-trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000110556 (3,4,5-trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000110556 (3,4,5-trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000110556 (3,4,5-trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000110556 (3,4,5-trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000110556 (3,4,5-trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000110556 (3,4,5-trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000110556 (3,4,5-trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000110556 (3,4,5-trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic acid)