ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-7-{[3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-4-yl}oxy)oxane-2-carboxylic acid (CFc000125498)

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

CFc000125498

Molecule Identification

Common Name

Definition

3,4,5-trihydroxy-6-({3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-7-{[3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-4-yl}oxy)oxane-2-carboxylic 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 3,4,5-trihydroxy-6-({3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-7-{[3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-4-yl}oxy)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-7-{[3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-4-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₃₇H₄₄N₂O₁₇

Average Molecular Weight

788.756

Monoisotopic Molecular Weight

788.263997965

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(OC(O)=N)C(O)C(OC2=C(C)C3=C(C=C2)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C(NC(=O)C2=CC=C(O)C(CC=C(C)C)=C2)C(=O)O3)OC1(C)C

InChI Identifier

InChI=1S/C37H44N2O17/c1-14(2)7-8-16-13-17(9-11-19(16)40)31(45)39-21-27(53-34-24(43)22(41)23(42)29(54-34)32(46)47)18-10-12-20(15(3)26(18)52-33(21)48)51-35-25(44)28(55-36(38)49)30(50-6)37(4,5)56-35/h7,9-13,22-25,28-30,34-35,40-44H,8H2,1-6H3,(H2,38,49)(H,39,45)(H,46,47)

InChI Key

KIMOLKGUFHUBIR-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-7-o-glycoside
Coumarin o-glycoside
Coumarin-4-o-glycoside
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Benzamide
Benzoic acid or derivatives
Benzoyl
Pyranone
Beta-hydroxy acid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Hydroxy acid
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Vinylogous ester
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Lactone
Monocarboxylic acid or derivatives
Polyol
Ether
Dialkyl ether
Oxacycle
Carboximidic acid derivative
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Acetal
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Imine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145089)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.092 g/L	ALOGPS
logP	1.98	ALOGPS
logP	-0.58	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-3.4	ChemAxon
pKa (Strongest Basic)	11.08	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	293.31 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	201.73 m³·mol⁻¹	ChemAxon
Polarizability	78.74 Å³	ChemAxon
Number of Rings	5	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

HMDB0145089

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-({3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-7-{[3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-4-yl}oxy)oxane-2-carboxylic acid (CFc000125498)

MOL for CFc000125498 (3,4,5-trihydroxy-6-({3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-7-{[3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-4-yl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000125498 (3,4,5-trihydroxy-6-({3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-7-{[3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-4-yl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000125498 (3,4,5-trihydroxy-6-({3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-7-{[3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-4-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000125498 (3,4,5-trihydroxy-6-({3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-7-{[3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-4-yl}oxy)oxane-2-carboxylic acid)

PDB for CFc000125498 (3,4,5-trihydroxy-6-({3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-7-{[3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-4-yl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000125498 (3,4,5-trihydroxy-6-({3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-7-{[3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-4-yl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000125498 (3,4,5-trihydroxy-6-({3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-7-{[3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-4-yl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000125498 (3,4,5-trihydroxy-6-({3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-7-{[3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-4-yl}oxy)oxane-2-carboxylic acid)

Structure for CFc000125498 (3,4,5-trihydroxy-6-({3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-7-{[3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-4-yl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000125498 (3,4,5-trihydroxy-6-({3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-7-{[3-hydroxy-4-(C-hydroxycarbonimidoyloxy)-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-4-yl}oxy)oxane-2-carboxylic acid)