ChemFOnt: Showing chemical card for 6-({3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-hydroxy-4-methyl-2H-pyrrol-3-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000167773)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 00:01:57 UTC

Chemfont ID

CFc000167773

Molecule Identification

Common Name

Definition

6-({3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-hydroxy-4-methyl-2H-pyrrol-3-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 6-({3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-hydroxy-4-methyl-2H-pyrrol-3-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-hydroxy-4-methyl-2H-pyrrol-3-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₁H₃₅N₃O₁₂

Average Molecular Weight

641.63

Monoisotopic Molecular Weight

641.222073579

IUPAC Name

Traditional Name

6-({3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-hydroxy-4-methylpyrrol-3-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C1=C(C)C(CCC(O)=O)=C(N1)C(\[H])=C1\N=C(O)C(C)=C1CCC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)=C1/N=C(O)C(C)=C1C=C

InChI Identifier

InChI=1S/C31H35N3O12/c1-5-15-13(3)28(41)33-19(15)10-18-12(2)16(6-8-22(35)36)20(32-18)11-21-17(14(4)29(42)34-21)7-9-23(37)45-31-26(40)24(38)25(39)27(46-31)30(43)44/h5,10-11,24-27,31-32,38-40H,1,6-9H2,2-4H3,(H,33,41)(H,34,42)(H,35,36)(H,43,44)/b19-10+,21-11+

InChI Key

QVBAKLXPSVHLFG-WOEXBRBNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Hexose monosaccharide
Dipyrrin
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Hydroxy acid
Monosaccharide
Fatty acyl
Oxane
Pyran
Substituted pyrrole
Heteroaromatic compound
Cyclic carboximidic acid
Pyrrole
Secondary alcohol
Carboxylic acid ester
Organic 1,3-dipolar compound
Polyol
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Azacycle
Oxacycle
Acetal
Carboxylic acid derivative
Carboxylic acid
Alcohol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.055 g/L	ALOGPS
logP	1.03	ALOGPS
logP	-1	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	5.43	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.79 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	163 m³·mol⁻¹	ChemAxon
Polarizability	65.96 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

HMDB0187509

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 6-({3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-hydroxy-4-methyl-2H-pyrrol-3-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000167773)

MOL for CFc000167773 (6-({3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-hydroxy-4-methyl-2H-pyrrol-3-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000167773 (6-({3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-hydroxy-4-methyl-2H-pyrrol-3-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000167773 (6-({3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-hydroxy-4-methyl-2H-pyrrol-3-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000167773 (6-({3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-hydroxy-4-methyl-2H-pyrrol-3-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000167773 (6-({3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-hydroxy-4-methyl-2H-pyrrol-3-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000167773 (6-({3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-hydroxy-4-methyl-2H-pyrrol-3-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000167773 (6-({3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-hydroxy-4-methyl-2H-pyrrol-3-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000167773 (6-({3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-hydroxy-4-methyl-2H-pyrrol-3-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000167773 (6-({3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-hydroxy-4-methyl-2H-pyrrol-3-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000167773 (6-({3-[(2E)-2-{[3-(2-carboxyethyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methylidene}-5-hydroxy-4-methyl-2H-pyrrol-3-yl]propanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)