[3-(3,4,5-trihydroxybenzoyl)oxy-2,2-bis[(3,4,5-trihydroxybenzoyl)oxymethyl]propyl] 3,4,5-trihydroxybenzoate (CED0302980)

Record Information

Version

1.0

Creation Date

2026-08-31 19:10:24 UTC

Update Date

2026-08-31 19:10:24 UTC

SynCED ID

CED0302980

Secondary Accession Numbers

CHEM348588

Identification

Common Name

[3-(3,4,5-trihydroxybenzoyl)oxy-2,2-bis[(3,4,5-trihydroxybenzoyl)oxymethyl]propyl] 3,4,5-trihydroxybenzoate

Class

Small Molecule

Description

[3-(3,4,5-trihydroxybenzoyl)oxy-2,2-bis[(3,4,5-trihydroxybenzoyl)oxymethyl]propyl] 3,4,5-trihydroxybenzoate is a chemical compound with the formula C33H28O20. With an average molecular weight of 744.60 g/mol, [3-(3,4,5-trihydroxybenzoyl)oxy-2,2-bis[(3,4,5-trihydroxybenzoyl)oxymethyl]propyl] 3,4,5-trihydroxybenzoate is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₃H₂₈O₂₀

Average Molecular Mass

Not Available

Monoisotopic Mass

744.117 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OCC(COC(=O)C2=CC(=C(C(=C2)O)O)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)COC(=O)C4=CC(=C(C(=C4)O)O)O

InChI Identifier

InChI=1S/C33H28O20/c34-17-1-13(2-18(35)25(17)42)29(46)50-9-33(10-51-30(47)14-3-19(36)26(43)20(37)4-14,11-52-31(48)15-5-21(38)27(44)22(39)6-15)12-53-32(49)16-7-23(40)28(45)24(41)8-16/h1-8,34-45H,9-12H2

InChI Key

HGDPOYPVKKZJTC-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

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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000742	Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.	Textiles, leather & furnishings	Not Available

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	Squalene monooxygenase	P52020	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.457 Applicability Domain 0.528 Statistical Significance 2.00e-05 Supporting Reference Compounds 12 E-value 0.155698
Click to view 3D structure	Leukotriene C4 synthase	A6XA80	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.408 Applicability Domain 0.408 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Dipeptidyl peptidase 1	P53634	Humans	Predicted (SEA)	Prediction Confidence Score 0.397 Applicability Domain 0.465 Statistical Significance 9.20e-04 Supporting Reference Compounds 44 E-value 7.16213
Click to view 3D structure	Anthrax toxin receptor 2	P58335	Humans	Predicted (SEA)	Prediction Confidence Score 0.393 Applicability Domain 0.465 Statistical Significance 3.00e-05 Supporting Reference Compounds 3 E-value 0.233548
Click to view 3D structure	Isocitrate lyase	Q9P8Q7	Candida albicans	Predicted (SEA)	Prediction Confidence Score 0.353 Applicability Domain 0.353 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Ectonucleoside triphosphate diphosphohydrolase 1	P55772	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.348 Applicability Domain 0.465 Statistical Significance 3.00e-05 Supporting Reference Compounds 2 E-value 0.233548
Click to view 3D structure	NS3	A3EZJ3	Hepatitis C virus	Predicted (SEA)	Prediction Confidence Score 0.343 Applicability Domain 0.465 Statistical Significance 0.001 Supporting Reference Compounds 70 E-value 7.94062
Click to view 3D structure	Beta-secretase 1	P56817	Humans	Predicted (SEA)	Prediction Confidence Score 0.34 Applicability Domain 0.465 Statistical Significance 0.0103 Supporting Reference Compounds 163 E-value 80.4961
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.448 Statistical Significance 0.0169 Supporting Reference Compounds 372 E-value 131.254
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.448 Statistical Significance 0.0216 Supporting Reference Compounds 472 E-value 168.076
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.448 Statistical Significance 0.0105 Supporting Reference Compounds 242 E-value 81.9752
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.448 Statistical Significance 0.0152 Supporting Reference Compounds 332 E-value 118.019
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.448 Statistical Significance 0.0077 Supporting Reference Compounds 172 E-value 59.7882
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.448 Statistical Significance 0.0186 Supporting Reference Compounds 407 E-value 145.033
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.408 Statistical Significance 0.0107 Supporting Reference Compounds 215 E-value 83.4544
Click to view 3D structure	Carbonic anhydrase	Q2PCB5	Dicentrarchus labrax	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.448 Statistical Significance 1.30e-04 Supporting Reference Compounds 9 E-value 1.01204
Click to view 3D structure	Alpha-synuclein	P37840	Humans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.448 Statistical Significance 7.50e-04 Supporting Reference Compounds 38 E-value 5.83869
Click to view 3D structure	Alpha-(1,3)-fucosyltransferase 4	P22083	Humans	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.314 Statistical Significance 1.40e-04 Supporting Reference Compounds 1 E-value 1.08989
Click to view 3D structure	3-oxoacyl-(Acyl-carrier protein) reductase	Q8I2S7	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.314 Statistical Significance 1.40e-04 Supporting Reference Compounds 1 E-value 1.08989
Click to view 3D structure	Latent membrane protein 1	P03230	HHV-4	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.314 Statistical Significance 1.40e-04 Supporting Reference Compounds 1 E-value 1.08989
Click to view 3D structure	Gag-Pol polyprotein	Q7ZJM1	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.457 Statistical Significance 0.0049 Supporting Reference Compounds 96 E-value 38.1461
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.314 Statistical Significance 0.0943 Supporting Reference Compounds 906 E-value 734.274
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	P11412	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.314 Statistical Significance 1.70e-04 Supporting Reference Compounds 4 E-value 1.32344
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.448 Statistical Significance 0.0131 Supporting Reference Compounds 151 E-value 102.06
Click to view 3D structure	Alpha-(1,3)-fucosyltransferase 7	Q11130	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.448 Statistical Significance 4.00e-05 Supporting Reference Compounds 3 E-value 0.311397