ChemFOnt: Showing chemical card for 6-[(1-{2-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]ethyl}-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000120507)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:44:42 UTC

Chemfont ID

CFc000120507

Molecule Identification

Common Name

6-[(1-{2-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]ethyl}-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[(1-{2-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]ethyl}-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of n-(3-aminopropyl)-n-{4-[(3-aminopropyl)amino]butyl}-3-(1-hydroxy-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)propanamide. 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
6-[(1-{2-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]ethyl}-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₇H₄₆N₄O₁₁

Average Molecular Weight

602.682

Monoisotopic Molecular Weight

602.316308317

IUPAC Name

6-[(1-{2-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]ethyl}-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(1-{2-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]ethyl}-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(CCC(=O)N(CCCN)CCCCNCCCN)(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(OC)C1=O

InChI Identifier

InChI=1S/C27H46N4O11/c1-39-17-15-27(16-18(40-2)20(17)33,42-26-23(36)21(34)22(35)24(41-26)25(37)38)8-7-19(32)31(14-6-10-29)13-4-3-11-30-12-5-9-28/h15-16,21-24,26,30,34-36H,3-14,28-29H2,1-2H3,(H,37,38)

InChI Key

GADVMUNXOCUCJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Cyclitol or derivatives
Hydroxy acid
Monosaccharide
Pyran
Oxane
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Ketone
Cyclic ketone
Secondary alcohol
Polyol
Acetal
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Primary amine
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140098)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.02 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-6.2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.75	ChemAxon
pKa (Strongest Basic)	10.4	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	236.36 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	152.42 m³·mol⁻¹	ChemAxon
Polarizability	63.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0140098

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-[(1-{2-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]ethyl}-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000120507)

MOL for CFc000120507 (6-[(1-{2-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]ethyl}-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000120507 (6-[(1-{2-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]ethyl}-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000120507 (6-[(1-{2-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]ethyl}-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000120507 (6-[(1-{2-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]ethyl}-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000120507 (6-[(1-{2-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]ethyl}-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000120507 (6-[(1-{2-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]ethyl}-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000120507 (6-[(1-{2-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]ethyl}-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000120507 (6-[(1-{2-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]ethyl}-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000120507 (6-[(1-{2-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]ethyl}-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000120507 (6-[(1-{2-[(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})carbamoyl]ethyl}-3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)