4-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid (CED0045253)

Record Information

Version

1.0

Creation Date

2026-08-20 05:45:25 UTC

Update Date

2026-08-20 05:45:25 UTC

SynCED ID

CED0045253

Secondary Accession Numbers

CHEM201388

Identification

Common Name

4-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid

Class

Small Molecule

Description

4-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid belongs to the depsides and depsidones, a class of phenylpropanoids and polyketides within the organic compounds. This compound has the formula C20H22O7 and an average molecular weight of 374.40 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₇

Average Molecular Mass

374.400 g/mol

Monoisotopic Mass

374.137 g/mol

CAS Registry Number

436-32-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C20H22O7/c1-9-8-14(11(3)17(21)15(9)19(22)23)27-20(24)16-10(2)7-13(25-5)12(4)18(16)26-6/h7-8,21H,1-6H3,(H,22,23)

InChI Key

MIJKZXWOOXIEEU-UHFFFAOYSA-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

Not Available

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

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1600.0 Log mg/kg [900:2800]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs01202	Olive Oil	Food, food processing & cookware	PMC6271897

Pathways

0 pathwaysPathway Source: PathBank

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	Caspase-3	P42574	Humans	Known	Not Available
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.372 Statistical Significance 0.021 Supporting Reference Compounds 242 E-value 163.25
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.372 Statistical Significance 0.0316 Supporting Reference Compounds 332 E-value 246.315
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.372 Statistical Significance 0.0493 Supporting Reference Compounds 472 E-value 384.03
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.372 Statistical Significance 0.0407 Supporting Reference Compounds 407 E-value 316.924
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.372 Statistical Significance 0.0406 Supporting Reference Compounds 372 E-value 315.912
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.372 Statistical Significance 0.0204 Supporting Reference Compounds 172 E-value 158.735
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.372 Statistical Significance 0.0205 Supporting Reference Compounds 151 E-value 159.28
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.345 Statistical Significance 0.0443 Supporting Reference Compounds 343 E-value 344.716
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.372 Statistical Significance 0.0316 Supporting Reference Compounds 165 E-value 245.926
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.283 Low confidence Statistical Significance 0.0305 Supporting Reference Compounds 182 E-value 237.752
Click to view 3D structure	Gag-Pol polyprotein	Q7ZJM1	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.313 Statistical Significance 0.0118 Supporting Reference Compounds 96 E-value 91.6285
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.297 Low confidence Statistical Significance 0.0088 Supporting Reference Compounds 53 E-value 68.5073
Click to view 3D structure	Tubulin beta-1 chain	Q9H4B7	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.269 Low confidence Statistical Significance 0.0027 Supporting Reference Compounds 3 E-value 20.9414
Click to view 3D structure	Nuclear factor erythroid 2-related factor 2	Q16236	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.283 Low confidence Statistical Significance 0.0052 Supporting Reference Compounds 19 E-value 40.6373
Click to view 3D structure	Equilibrative nucleoside transporter 2	O54699	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.259 Low confidence Statistical Significance 0.0066 Supporting Reference Compounds 1 E-value 51.4583
Click to view 3D structure	Metabotropic glutamate receptor 3	P31422	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.297 Low confidence Statistical Significance 0.0062 Supporting Reference Compounds 39 E-value 48.5779
Click to view 3D structure	Carbonic anhydrase 3	P07451	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.372 Statistical Significance 0.0263 Supporting Reference Compounds 64 E-value 204.743
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.304 Statistical Significance 0.0595 Supporting Reference Compounds 193 E-value 462.891
Click to view 3D structure	Lactoylglutathione lyase	Q9CPU0	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.346 Statistical Significance 1.10e-04 Supporting Reference Compounds 3 E-value 0.856341
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.263 Low confidence Statistical Significance 0.5699 Supporting Reference Compounds 1245 E-value 4436.63
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.269 Low confidence Statistical Significance 0.5215 Supporting Reference Compounds 1130 E-value 4059.99
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.283 Low confidence Statistical Significance 0.0686 Supporting Reference Compounds 197 E-value 533.968
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.273 Low confidence Statistical Significance 0.0695 Supporting Reference Compounds 136 E-value 541.286
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.263 Low confidence Statistical Significance 0.0269 Supporting Reference Compounds 77 E-value 209.181
Click to view 3D structure	Small ubiquitin-related modifier 1	P63165	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.345 Statistical Significance 0.0437 Supporting Reference Compounds 95 E-value 340.279