(2s)-2-[[(3r)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid (CED0040655)

Record Information

Version

1.0

Creation Date

2026-08-20 05:17:17 UTC

Update Date

2026-08-20 05:17:17 UTC

SynCED ID

CED0040655

Secondary Accession Numbers

CHEM200882

Identification

Common Name

(2s)-2-[[(3r)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid

Class

Small Molecule

Description

(2s)-2-[[(3r)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid belongs to the ochratoxins and related substances, a class of phenylpropanoids and polyketides within the organic compounds. This compound has the chemical formula C20H19NO6 and an average molecular weight of 369.40 g/mol. It has been identified in one recorded source related to food, food processing, and cookware, specifically within fermentation processes for beer.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₁₉NO₆

Average Molecular Mass

369.400 g/mol

Monoisotopic Mass

369.121 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15+/m1/s1

InChI Key

DAEYIVCTQUFNTM-ABAIWWIYSA-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

metabolite (PMC10512371 )?A chemical produced during metabolism process, as an intermediate or end-product
mycotoxin (PMC7354631 , PMC7248376 )?A chemical substance naturally produced by fungi and poisonous to other organisms

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
8081.0 Log mg/kg [4500:14000]	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
CEDs000544	Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.	Food, food processing & cookware	PubChem
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
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs00751	Feed	Agriculture & land management	PMC7074356
CEDs01144	Food	Food, food processing & cookware	PMC7074356
CEDs01153	Breast Milk	Food, food processing & cookware	PMC7248376
CEDs01160	Cereals	Food, food processing & cookware	PMC10706277
CEDs01230	Wheat Samples	Food, food processing & cookware	PMC8623125
CEDs01302	Wine	Food, food processing & cookware	PMC8230879
CEDs01345	Milk Samples	Food, food processing & cookware	PMC8292487
CEDs01459	Cereal	Food, food processing & cookware	PMC11934074
CEDs01609	RTE foods	Food, food processing & cookware	PMC10048420

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	Mast cell carboxypeptidase A	P15088	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.281 Low confidence Statistical Significance 0.0037 Supporting Reference Compounds 2 E-value 28.4928
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.276 Low confidence Statistical Significance 0.3814 Supporting Reference Compounds 1660 E-value 2969.09
Click to view 3D structure	Platelet-derived growth factor receptor alpha	P16234	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.276 Low confidence Statistical Significance 0.2105 Supporting Reference Compounds 519 E-value 1638.41
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.276 Low confidence Statistical Significance 0.3664 Supporting Reference Compounds 1274 E-value 2852.24
Click to view 3D structure	Vascular endothelial growth factor receptor 3	P35916	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.276 Low confidence Statistical Significance 0.2597 Supporting Reference Compounds 687 E-value 2021.9
Click to view 3D structure	Neprilysin	P08473	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.262 Low confidence Statistical Significance 0.0337 Supporting Reference Compounds 51 E-value 262.663
Click to view 3D structure	Carboxypeptidase A1	P15085	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.281 Low confidence Statistical Significance 0.0157 Supporting Reference Compounds 13 E-value 122.535
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.264 Low confidence Statistical Significance 0.0806 Supporting Reference Compounds 229 E-value 627.854
Click to view 3D structure	Neprilysin	Q61391	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.27 Low confidence Statistical Significance 0.0189 Supporting Reference Compounds 3 E-value 147.135
Click to view 3D structure	Aminopeptidase B	O09175	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.292 Low confidence Statistical Significance 0.0078 Supporting Reference Compounds 8 E-value 60.9559
Click to view 3D structure	Angiotensin-converting enzyme	P12822	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.262 Low confidence Statistical Significance 0.0304 Supporting Reference Compounds 26 E-value 237.051
Click to view 3D structure	Neprilysin	P07861	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.262 Low confidence Statistical Significance 0.0347 Supporting Reference Compounds 38 E-value 270.215
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.253 Low confidence Statistical Significance 0.3001 Supporting Reference Compounds 763 E-value 2336.33
Click to view 3D structure	Neprilysin	P08049	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.262 Low confidence Statistical Significance 0.0349 Supporting Reference Compounds 34 E-value 271.927
Click to view 3D structure	Mast/stem cell growth factor receptor Kit	P10721	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.253 Low confidence Statistical Significance 0.3351 Supporting Reference Compounds 905 E-value 2609.04
Click to view 3D structure	Carboxypeptidase A1	P00730	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.281 Low confidence Statistical Significance 0.0059 Supporting Reference Compounds 9 E-value 45.6196
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.264 Low confidence Statistical Significance 0.0632 Supporting Reference Compounds 166 E-value 491.929
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.253 Low confidence Statistical Significance 0.1637 Supporting Reference Compounds 427 E-value 1274.08
Click to view 3D structure	Cytosol aminopeptidase	P28838	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.292 Low confidence Statistical Significance 0.0243 Supporting Reference Compounds 18 E-value 189.096
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.253 Low confidence Statistical Significance 0.0815 Supporting Reference Compounds 199 E-value 634.86
Click to view 3D structure	Solute carrier family 15 member 1	P46059	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.27 Low confidence Statistical Significance 0.018 Supporting Reference Compounds 3 E-value 139.973
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.25 Low confidence Statistical Significance 0.0791 Supporting Reference Compounds 164 E-value 615.709
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.253 Low confidence Statistical Significance 0.4486 Supporting Reference Compounds 1130 E-value 3492.55
Click to view 3D structure	Leukotriene A-4 hydrolase	P09960	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.262 Low confidence Statistical Significance 0.0498 Supporting Reference Compounds 51 E-value 387.533
Click to view 3D structure	Angiotensin-converting enzyme	P12821	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.256 Low confidence Statistical Significance 0.0552 Supporting Reference Compounds 46 E-value 429.65