3,6,9-Trimethyloctahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10(3H)-one (CED0180915)

Record Information

Version

1.0

Creation Date

2026-04-05 16:47:48 UTC

Update Date

2026-05-20 18:30:04 UTC

Accession Number

CHEM104668

Identification

Common Name

3,6,9-Trimethyloctahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10(3H)-one

Class

Small Molecule

Description

3,6,9-Trimethyloctahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10(3H)-one is an organic compound with the formula C15H22O5 and an average molecular weight of 282.34 g/mol. 3,6,9-Trimethyloctahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10(3H)-one belongs to the terpene lactones, a subclass of prenol lipids within the organic compounds. This substance has been found in or released from one recorded source: drinking water and water supply. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₅

Average Molecular Mass

282.336 g/mol

Monoisotopic Mass

282.147 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C23OO4

InChI Identifier

InChI=1/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3

InChI Key

BLUAFEHZUWYNDE-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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0aor-6090000000-fa2c44cc24cdf96f7d85	Not Available	View Spectrum
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 GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-39382db646a7b40cef58	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-7485bc58f98d3df2c97f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-1090000000-9f02f6789078f8027827	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-4206ab54dd729eeefe27	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-c9a936da36573e24bd9c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-2090000000-47e0a4ed47bd0b679df1	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

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	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	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	451.681
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	442.028
Click to view 3D structure	Cytochrome P450 2B6	P20813	Humans	Predicted (SEA)	31.4511
Click to view 3D structure	PCNA-associated factor	Q15004	Humans	Predicted (SEA)	4.67095
Click to view 3D structure	Dihydroorotate dehydrogenase	Q54A96	Plasmodium falciparum	Predicted (SEA)	4.20386
Click to view 3D structure	Dihydroorotate dehydrogenase (fumarate)	P28272	Saccharomyces cerevisiae S288c	Predicted (SEA)	0.389246
Click to view 3D structure	Prostaglandin E synthase 2	Q9H7Z7	Humans	Predicted (SEA)	4.04816
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	50.7577
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	341.213
Click to view 3D structure	Ferritin heavy chain	P02794	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	0.778492
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	78.1606
Click to view 3D structure	Sex hormone-binding globulin	P08689	Rattus norvegicus	Predicted (SEA)	20.2408
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	48.6558
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	2574.47
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	2330.18
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	1113.4
Click to view 3D structure	Androgen receptor	P19091	Mus musculus	Predicted (SEA)	204.199
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	1763.44
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	2766.84
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	1465.51
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	3440.0
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	6434.08
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	Q9GRG7	Trypanosoma brucei	Predicted (SEA)	30.3612
Click to view 3D structure	E3 ubiquitin-protein ligase ZFP91	Q96JP5	Humans	Predicted (SEA)	31.996