[(3s)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate (CED0173949)

Record Information

Version

1.0

Creation Date

2026-08-20 02:58:48 UTC

Update Date

2026-08-20 02:58:48 UTC

SynCED ID

CED0173949

Secondary Accession Numbers

CHEM198606

Identification

Common Name

[(3s)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate

Class

Small Molecule

Description

[(3s)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate belongs to the pyranocoumarins, a subclass of coumarins and derivatives within the organic compounds. This phenylpropanoid and polyketide has the formula C19H20O5 and an average molecular weight of 328.40 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₅

Average Molecular Mass

328.400 g/mol

Monoisotopic Mass

328.131 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1

InChI Key

CUKSFECWKQBVED-INIZCTEOSA-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
291.0 Log mg/kg [160:520]	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
Hepatocellular carcinoma	Has Therapeutic Effect On	Not Available	A liver carcinoma that has material basis in undifferentiated hepatocytes. (DO)	PMC12481280
coronary artery disease	Not Available	Not Available	An artery disease that is characterized by plaque building up along the inner walls of the arteries of the heart resulting in a narrowing of the arteries and a reduced blood supply to the cardiac muscles. (DO)	PMC12481280
Abnormality of mitochondrial metabolism	Has Therapeutic Effect On	Not Available	Not Available	PMC12481280
Oxidative Stress	Has Therapeutic Effect On	Not Available	Not Available	PMC12481280 , PMC12481280
Fibrosis	Has Therapeutic Effect On	Not Available	Not Available	PMC12481280 , PMC12481280
Refractory drug response	Not Available	Not Available	Not Available	PMC13200707
Myocardial fibrosis	Has Therapeutic Effect On	Not Available	Not Available	PMC12481280 , PMC12481280
Permeability	Has Therapeutic Effect On	Not Available	Not Available	PMC12481280

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
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000616	Face Mask Cosmetics?Face mask cosmetics often contain a variety of synthetic chemicals, including preservatives, emulsifiers, and fragrances, which can contribute to chemical contamination.	Personal care & cosmetics	PubChem
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	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
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem

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	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.343 Applicability Domain 0.383 Statistical Significance 0.0148 Supporting Reference Compounds 372 E-value 115.45
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.34 Applicability Domain 0.383 Statistical Significance 0.0098 Supporting Reference Compounds 242 E-value 76.4479
Click to view 3D structure	Carbonic anhydrase 13	Q8N1Q1	Humans	Predicted (SEA)	Prediction Confidence Score 0.332 Applicability Domain 0.383 Statistical Significance 0.0031 Supporting Reference Compounds 92 E-value 23.9776
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.33 Applicability Domain 0.338 Statistical Significance 0.0169 Supporting Reference Compounds 332 E-value 131.721
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.33 Applicability Domain 0.338 Statistical Significance 0.0206 Supporting Reference Compounds 407 E-value 160.292
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.37 Statistical Significance 0.0161 Supporting Reference Compounds 343 E-value 125.493
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.338 Statistical Significance 0.0137 Supporting Reference Compounds 172 E-value 107.043
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.338 Statistical Significance 0.0068 Supporting Reference Compounds 78 E-value 53.3267
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.338 Statistical Significance 0.0057 Supporting Reference Compounds 70 E-value 44.3741
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.338 Statistical Significance 0.0114 Supporting Reference Compounds 151 E-value 88.826
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.338 Statistical Significance 0.0122 Supporting Reference Compounds 157 E-value 95.0539
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.338 Statistical Significance 0.0468 Supporting Reference Compounds 472 E-value 364.179
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.338 Statistical Significance 0.0151 Supporting Reference Compounds 193 E-value 117.319
Click to view 3D structure	Zn finger protein	Q43570	Nicotiana tabacum	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.338 Statistical Significance 2.80e-04 Supporting Reference Compounds 4 E-value 2.17978
Click to view 3D structure	Carbonic anhydrase 3	P07451	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.338 Statistical Significance 0.0092 Supporting Reference Compounds 64 E-value 71.3099
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.316 Statistical Significance 0.0291 Supporting Reference Compounds 165 E-value 226.463
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.333 Statistical Significance 0.0666 Supporting Reference Compounds 315 E-value 518.476
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.333 Statistical Significance 0.0863 Supporting Reference Compounds 406 E-value 671.839
Click to view 3D structure	Cytochrome P450 2B4	P00178	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.263 Low confidence Statistical Significance 3.50e-04 Supporting Reference Compounds 1 E-value 2.72472
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.333 Statistical Significance 0.0813 Supporting Reference Compounds 234 E-value 633.07
Click to view 3D structure	Macrophage migration inhibitory factor	P14174	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.295 Low confidence Statistical Significance 0.0036 Supporting Reference Compounds 36 E-value 27.9479
Click to view 3D structure	Hypoxia-inducible factor 1-alpha	Q16665	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.391 Statistical Significance 4.70e-04 Supporting Reference Compounds 21 E-value 3.65891
Click to view 3D structure	Amine oxidase [flavin-containing] B	P19643	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.264 Low confidence Statistical Significance 0.0399 Supporting Reference Compounds 77 E-value 310.852
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21396	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.262 Low confidence Statistical Significance 0.0333 Supporting Reference Compounds 66 E-value 259.316
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.263 Low confidence Statistical Significance 0.6521 Supporting Reference Compounds 1538 E-value 5076.63