ChemFOnt: Showing chemical card for {[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid (CFc000125499)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:18 UTC

Chemfont ID

CFc000125499

Molecule Identification

Common Name

{[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid

Definition

{[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Based on a literature review very few articles have been published on {[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidate	Generator
{[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulphooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidate	Generator
{[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulphooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid	Generator

Chemical Formula

C₃₁H₃₆N₂O₁₄S

Average Molecular Weight

692.69

Monoisotopic Molecular Weight

692.188725021

IUPAC Name

{[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid

Traditional Name

{[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzamido]-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid

CAS Registry Number

Not Available

SMILES

COC1C(OC(O)=N)C(O)C(OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=CC=C(OS(O)(=O)=O)C(CC=C(C)C)=C2)C(=O)O3)OC1(C)C

InChI Identifier

InChI=1S/C31H36N2O14S/c1-14(2)7-8-16-13-17(9-11-20(16)47-48(39,40)41)27(36)33-21-22(34)18-10-12-19(15(3)24(18)44-28(21)37)43-29-23(35)25(45-30(32)38)26(42-6)31(4,5)46-29/h7,9-13,23,25-26,29,34-35H,8H2,1-6H3,(H2,32,38)(H,33,36)(H,39,40,41)

InChI Key

JEPLDILUQNKRKR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Coumarin glycosides

Direct Parent

Coumarin glycosides

Alternative Parents

Substituents

Coumarin o-glycoside
Coumarin-7-o-glycoside
Phenolic glycoside
Hydroxycoumarin
Hexose monosaccharide
4-hydroxycoumarin
Glycosyl compound
Phenylsulfate
O-glycosyl compound
1-benzopyran
Arylsulfate
Benzopyran
Benzamide
Benzoic acid or derivatives
Benzoyl
Phenoxy compound
Pyranone
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Sulfuric acid ester
Oxane
Sulfate-ester
Pyran
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carbamic acid ester
Vinylogous acid
Heteroaromatic compound
Secondary carboxylic acid amide
Carbonic acid derivative
Secondary alcohol
Lactone
Carboxamide group
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Ether
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145090)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.058 g/L	ALOGPS
logP	1.8	ALOGPS
logP	-0.69	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-3.3	ChemAxon
pKa (Strongest Basic)	11.11	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	240.46 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	179.44 m³·mol⁻¹	ChemAxon
Polarizability	68.56 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

HMDB0145090

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 {[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid (CFc000125499)

MOL for CFc000125499 ({[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid)

3D MOL for CFc000125499 ({[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid)

3D SDF for CFc000125499 ({[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid)

3D-SDF for CFc000125499 ({[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid)

PDB for CFc000125499 ({[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid)

3D PDB for CFc000125499 ({[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid)

SMILES for CFc000125499 ({[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid)

INCHI for CFc000125499 ({[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid)

Structure for CFc000125499 ({[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid)

3D Structure for CFc000125499 ({[5-hydroxy-6-({4-hydroxy-8-methyl-3-[3-(3-methylbut-2-en-1-yl)-4-(sulfooxy)benzamido]-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidic acid)