(2s)-4-[(e)-2-[(2s)-2-carboxy-6-hydroxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid (CED0070992)

Record Information

Version

1.0

Creation Date

2026-08-22 03:26:53 UTC

Update Date

2026-08-22 03:26:53 UTC

Accession Number

CHEM208624

Identification

Common Name

(2s)-4-[(e)-2-[(2s)-2-carboxy-6-hydroxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Class

Small Molecule

Description

(2s)-4-[(e)-2-[(2s)-2-carboxy-6-hydroxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. With an average molecular weight of 550.50 g/mol, (2s)-4-[(e)-2-[(2s)-2-carboxy-6-hydroxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid is a heavy molecule. This compound, with the formula C24H26N2O13, functions as a biological antioxidant (PMC11643819, PMC8123435).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆N₂O₁₃

Average Molecular Mass

550.500 g/mol

Monoisotopic Mass

550.143 g/mol

CAS Registry Number

7659-95-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14-,17+,18+,19-,20+,24+/m0/s1

InChI Key

CTMLKIKAUFEMLE-FTNGGYTGSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

antioxidant

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
6132.0	Log mg/kg	[3400:11000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	354.992
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	234.638
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	434.087
Click to view 3D structure	N-acetyllactosaminide alpha-1,3-galactosyltransferase	P50127	Sus scrofa	Predicted (SEA)	4.67095
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	693.247
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	209.57
Click to view 3D structure	CD44 antigen	P16070	Humans	Predicted (SEA)	2.25763
Click to view 3D structure	CD44 antigen	P15379	Mus musculus	Predicted (SEA)	2.25763
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	734.43
Click to view 3D structure	Type 1 fimbrin D-mannose specific adhesin	P08191	Escherichia coli K-12	Predicted (SEA)	9.6533
Click to view 3D structure	Oligo-1,6-glucosidase IMA1	P53051	Saccharomyces cerevisiae S288c	Predicted (SEA)	24.289
Click to view 3D structure	Sodium/glucose cotransporter 1	P13866	Humans	Predicted (SEA)	16.6597
Click to view 3D structure	Lectin	B4EH87	Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))	Predicted (SEA)	11.366
Click to view 3D structure	Solute carrier family 28 member 3	Q9HAS3	Humans	Predicted (SEA)	29.972
Click to view 3D structure	Beta-1,4-galactosyltransferase 1	P08037	Bos taurus	Predicted (SEA)	11.9109
Click to view 3D structure	Lysine-specific histone demethylase 1A	O60341	Humans	Predicted (SEA)	660.006
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P07943	Rattus norvegicus	Predicted (SEA)	225.841
Click to view 3D structure	Solute carrier family 2, facilitated glucose transporter member 1	P11167	Rattus norvegicus	Predicted (SEA)	8.48557
Click to view 3D structure	Sodium/glucose cotransporter 2	P31639	Humans	Predicted (SEA)	27.87
Click to view 3D structure	Killer cell lectin-like receptor subfamily B member 1A	P27471	Rattus norvegicus	Predicted (SEA)	8.09632
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	649.807
Click to view 3D structure	1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase	P9WJN3	Mycobacterium tuberculosis	Predicted (SEA)	23.1991
Click to view 3D structure	Endo-beta-N-acetylglucosaminidase	Q9ZB22	Arthrobacter protophormiae	Predicted (SEA)	8.87481
Click to view 3D structure	CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1	P54751	Mus musculus	Predicted (SEA)	7.47353
Click to view 3D structure	Hexokinase HKDC1	Q2TB90	Humans	Predicted (SEA)	680.636