(+)-4,11-Eudesmadien-3-one (CED0046784)

Record Information

Version

1.0

Creation Date

2016-05-26 02:04:57 UTC

Update Date

2026-04-17 17:17:57 UTC

Accession Number

CHEM030684

Identification

Common Name

(+)-4,11-Eudesmadien-3-one

Class

Small Molecule

Description

(+)-4,11-Eudesmadien-3-one is an organic compound with the chemical formula C15H22O and an average molecular weight of 218.33 g/mol. (+)-4,11-Eudesmadien-3-one belongs to the sesquiterpenoids, a subclass of prenol lipids within the organic compounds. This compound has been identified in or released from 15 recorded sources across multiple sectors. Within the electrical and electronic equipment sector, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among two other items. It is also found in textiles, leather and furnishings, specifically within synthetic textiles as well as carpets and rugs. Other recorded sources include drinking water and water supply, food packaging from the food, food processing and cookware sector, medical devices from the healthcare, pharmaceuticals and veterinary products sector, and lubricants from the energy, oil and gas sector, in addition to two more sectors. Recorded routes of exposure for this substance include inhalation, oral intake, and touch.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+)-alpha-Cyperone	HMDB
(4AS-cis)-4,4a,5,6,7,8-hexahydro-1,4a-dimethyl-7-(1-methylethenyl)-2(3H)-naphthalenone	HMDB
Eudesma-4,11-dien-3-one	HMDB

Chemical Formula

C₁₅H₂₂O

Average Molecular Mass

218.335 g/mol

Monoisotopic Mass

218.167 g/mol

CAS Registry Number

473-08-5

IUPAC Name

1,4a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

Traditional Name

1,4a-dimethyl-7-(prop-1-en-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

SMILES

CC(=C)C1CCC2(C)CCC(=O)C(C)=C2C1

InChI Identifier

InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3

InChI Key

KUFXJZXMWHNCEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.084 g/L	ALOGPS
logP	3.92	ALOGPS
logP	3.81	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.88 m³·mol⁻¹	ChemAxon
Polarizability	26.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-0006-7910000000-df760ddca07d59ed812c	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0006-7910000000-df760ddca07d59ed812c	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0udu-1910000000-187a975af82ec4d7f588	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	splash10-014i-0390000000-1c7b5876e297c2ba58b1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0i29-2930000000-14df3115b7817b42780b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gbc-9700000000-29ed054963831bb24f02	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0090000000-a146fe81fc0bf2cb8ef6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0190000000-2213f64588ca34fc9160	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-2940000000-890ebe75f693b7df7251	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0980000000-ef0671ce0f33e777c3a9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kr-2920000000-8cb8c335175fdafdf9da	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9300000000-9eab3be47eb1086d6918	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0090000000-868e2fb00a2cfbf6c529	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0090000000-868e2fb00a2cfbf6c529	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0890000000-f634f2c34cc81095a09d	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
6678.0	Log mg/kg	[3800:12000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
7	Pesticides	Agriculture & land management	Not Available
115	Drinking water	Drinking water & water supply	Not Available
120	Wires and cables	Electrical & Electronic Equipment	Not Available
121	Printed circuit boards	Electrical & Electronic Equipment	Not Available
125	Batteries	Electrical & Electronic Equipment	Not Available
130	Semiconductors	Electrical & Electronic Equipment	Not Available
138	Lubricants	Energy, oil & gas	Not Available
147	Food packaging	Food, food processing & cookware	Not Available
174	Lubricants	Industrial manufacturing & chemical processing	Not Available
234	Medical devices	Healthcare, pharmaceuticals & veterinary products	Not Available
451	Carpets and Rugs	Textiles, leather & furnishings	Not Available
454	Synthetic textiles	Textiles, leather & furnishings	Not Available
490		Personal care & cosmetics	Not Available
492	Cell phones	Electrical & Electronic Equipment	Not Available
493	Capacitors	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	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	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	154.375
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	139.272
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	41.1044
Click to view 3D structure	Sex hormone-binding globulin	P08689	Rattus norvegicus	Predicted (SEA)	12.1445
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	40.9487
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	31.6846
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	Q9GRG7	Trypanosoma brucei	Predicted (SEA)	19.7737
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	554.209
Click to view 3D structure	Glycine receptor subunit alpha-2	P22771	Rattus norvegicus	Predicted (SEA)	0.233548
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	782.852
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	1037.5
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	321.673
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	342.069
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	865.683
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	1649.7
Click to view 3D structure	Bile acid receptor	Q96RI1	Humans	Predicted (SEA)	1712.99
Click to view 3D structure	3-oxoacyl-[acyl-carrier-protein] synthase 2	P9WQD7	Mycobacterium tuberculosis	Predicted (SEA)	0.155698
Click to view 3D structure	Androgen receptor	P19091	Mus musculus	Predicted (SEA)	125.96
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	6849.95
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	5492.11
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	4102.03
Click to view 3D structure	Ferritin heavy chain	P02794	Humans	Predicted (SEA)	1.01204
Click to view 3D structure	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	1.40129
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	3386.6
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	5975.24