Zingiberene (CED0007473)

Record Information

Version

1.0

Creation Date

2016-05-26 01:33:46 UTC

Update Date

2026-04-03 10:17:52 UTC

Accession Number

CHEM029979

Identification

Common Name

Zingiberene

Class

Small Molecule

Description

Zingiberene is an organic compound with the chemical formula C15H24 and an average molecular weight of 204.35 g/mol. Zingiberene belongs to the sesquiterpenoids, a subclass of prenol lipids within the organic compounds. This compound is found in or released from six recorded sources. Within the category of food, food processing, and cookware, it is associated with the treatment of hops, the processing of fish, the preparation of vinegar, and the preparation of wine or sparkling wine. Additionally, it is identified in household cleaning and consumer products, specifically in pipe accessories and other smoking requisites.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(-)-Zingiberene	HMDB
5-(1,5-Dimethyl-4-hexenyl)-2-methyl-1,3-cyclohexadiene	HMDB
a-Zingiberene	HMDB
alpha -Zingiberene	HMDB
alpha -Zingibirene	HMDB
alpha-Zingiberene	HMDB
L-Zingiberene	HMDB

Chemical Formula

C₁₅H₂₄

Average Molecular Mass

204.351 g/mol

Monoisotopic Mass

204.188 g/mol

CAS Registry Number

495-60-3

IUPAC Name

2-methyl-5-(6-methylhept-5-en-2-yl)cyclohexa-1,3-diene

Traditional Name

2-methyl-5-(6-methylhept-5-en-2-yl)cyclohexa-1,3-diene

SMILES

CC(CCC=C(C)C)C1CC=C(C)C=C1

InChI Identifier

InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3

InChI Key

KKOXKGNSUHTUBV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Bisabolane sesquiterpenoid
Sesquiterpenoid
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

a sesquiterpenoid (CPD-8242 )

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	0.0063 g/L	ALOGPS
logP	5.77	ALOGPS
logP	4.87	ChemAxon
logS	-4.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.62 m³·mol⁻¹	ChemAxon
Polarizability	25.99 Å³	ChemAxon
Number of Rings	1	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
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0006-9400000000-9970206de2534573b753	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-2590000000-84b1d550260723e78ac2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0apj-5920000000-c16bdd4087a8f9388655	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gb9-9400000000-c339cddc222116c1dcdc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0090000000-8b4902a0656a4b923d76	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0190000000-4a1e4eb9f970ed6d4c57	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0079-4900000000-bf04da3da13659accdda	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0290000000-2cb14f58730ed114d305	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-4490000000-add104c4eceea09ec9a9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9600000000-1bf71bc1b5cb1729dc3f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kf-9100000000-84b6c30a3a85b430a0dd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9100000000-9347f87e34d2d9fbdf67	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
5392.0	Log mg/kg	[3000:9600]	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
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
551	Processing Fish	Food, food processing & cookware	Not Available
553	Treatment Of Hops	Food, food processing & cookware	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	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	Macrophage scavenger receptor types I and II	P21757	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	Lanosterol synthase	Q04782	Yeast	Predicted (SEA)	1.01204
Click to view 3D structure	Phospholipase A2 alpha	P00623	Crotalus adamanteus	Predicted (SEA)	1.24559
Click to view 3D structure	Squalene epoxidase	A7L861	Sus scrofa	Predicted (SEA)	2.25763
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	2121.55
Click to view 3D structure	Oxysterol-binding protein 1	P22059	Humans	Predicted (SEA)	22.0313
Click to view 3D structure	Prostaglandin E synthase	O14684	Humans	Predicted (SEA)	1218.26
Click to view 3D structure	Oxysterols receptor LXR-alpha	Q13133	Humans	Predicted (SEA)	1062.41
Click to view 3D structure	Oxysterol-binding protein 2	Q969R2	Humans	Predicted (SEA)	22.187
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	1741.95
Click to view 3D structure	Inhibin alpha chain	P05111	Humans	Predicted (SEA)	22.732
Click to view 3D structure	Nuclear receptor ROR-gamma	P51449	Humans	Predicted (SEA)	1933.23
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	2860.18
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	906.866
Click to view 3D structure	NPC1-like intracellular cholesterol transporter 1	Q9UHC9	Humans	Predicted (SEA)	32.2296
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	5399.54
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	5412.16
Click to view 3D structure	Protein-S-isoprenylcysteine O-methyltransferase	Q9WVM4	Rattus norvegicus	Predicted (SEA)	4.20386
Click to view 3D structure	Vitamin D3 receptor	A3RGC1	Sus scrofa	Predicted (SEA)	12.2223
Click to view 3D structure	Vitamin D-binding protein	P02774	Humans	Predicted (SEA)	12.2223
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	O75762	Humans	Predicted (SEA)	1710.74
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	6181.54
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	3958.87
Click to view 3D structure	Vitamin D3 receptor	P13053	Rattus norvegicus	Predicted (SEA)	11.4438
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 8	Q8R455	Rattus norvegicus	Predicted (SEA)	586.049