(2R-trans)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3-methoxy-2H-1-benzopyran-5,7-diol (CED0161017)

Record Information

Version

1.0

Creation Date

2026-04-05 02:42:49 UTC

Update Date

2026-04-05 02:42:49 UTC

Accession Number

CHEM090290

Identification

Common Name

(2R-trans)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3-methoxy-2H-1-benzopyran-5,7-diol

Class

Small Molecule

Description

(2R-trans)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3-methoxy-2H-1-benzopyran-5,7-diol belongs to the flavans, a subclass of flavonoids within the organic compounds. This compound has the chemical formula C16H16O6 and is categorized under the superclass of phenylpropanoids and polyketides. It has been identified in one recorded source, which is food, food processing & cookware, specifically in the preparation of vinegar.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₆O₆

Average Molecular Mass

Not Available

Monoisotopic Mass

304.095 g/mol

CAS Registry Number

65350-86-9

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1/C16H16O6/c1-21-15-7-10-12(19)5-9(17)6-14(10)22-16(15)8-2-3-11(18)13(20)4-8/h2-6,15-20H,7H2,1H3

InChI Key

PDHSAQOQVUXZGQ-JKSUJKDBSA-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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0209000000-d580f9b50e87df7ab059	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0749000000-8243e1ef05b05306d481	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-022j-0790000000-b88499d61fc5d24a6e1c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0009000000-04ccc09c7865adc86051	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fmr-0692000000-5433f783a89fb1b5effa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00g0-2930000000-98942567bbe26ccc8740	Not Available	View Spectrum

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
2772.0	Log mg/kg	[1600:4900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available

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	Beta-secretase 1	P56817	Humans	Predicted (SEA)	1.94623
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	P11412	Saccharomyces cerevisiae S288c	Predicted (SEA)	0.233548
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	9.6533
Click to view 3D structure	Alpha-synuclein	P37840	Humans	Predicted (SEA)	0.389246
Click to view 3D structure	Enoyl-acyl-carrier protein reductase	Q965D5	Plasmodium falciparum	Predicted (SEA)	0.389246
Click to view 3D structure	Pyruvate kinase PKM	P14618	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Alpha-(1,3)-fucosyltransferase 4	P22083	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	3-oxoacyl-(Acyl-carrier protein) reductase	Q8I2S7	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	0.233548
Click to view 3D structure	Latent membrane protein 1	P03230	HHV-4	Predicted (SEA)	0.233548
Click to view 3D structure	Proteasome subunit beta type-5	P28074	Humans	Predicted (SEA)	4.28171
Click to view 3D structure	Fatty acid synthase	Q965D7	Plasmodium falciparum	Predicted (SEA)	0.389246
Click to view 3D structure	3-oxoacyl-acyl-carrier protein reductase	Q965D6	Plasmodium falciparum	Predicted (SEA)	0.467095
Click to view 3D structure	DNA repair protein RAD52 homolog	P43351	Humans	Predicted (SEA)	0.311397
Click to view 3D structure	6-phosphogluconate dehydrogenase, decarboxylating	P52209	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Amyloid-beta precursor protein	P05067	Humans	Predicted (SEA)	6.85073
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	18.8395
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	9.03051
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	12.5337
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	16.1926
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	4.7488
Click to view 3D structure	Arginase	O96394	Leishmania amazonensis	Predicted (SEA)	0.778492
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	92.5627
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	56.2071
Click to view 3D structure	Apoptosis regulator Bcl-2	P10415	Humans	Predicted (SEA)	17.8275
Click to view 3D structure	Solute carrier organic anion transporter family member 1B1	Q9Y6L6	Humans	Predicted (SEA)	3.50322