(-)-Aromadendrene (CED0006312)

Record Information

Version

1.0

Creation Date

2016-05-26 01:40:59 UTC

Update Date

2026-04-16 21:17:02 UTC

Accession Number

CHEM030141

Identification

Common Name

(-)-Aromadendrene

Class

Small Molecule

Description

(-)-Aromadendrene is an organic compound with the formula C15H24 and an average molecular weight of 204.36 g/mol. (-)-Aromadendrene belongs to the sesquiterpenoids, a subclass of prenol lipids within the organic compounds. This substance is found in or released from food, food processing, and cookware, specifically food contact materials. Recorded exposure routes for the compound include inhalation, oral intake, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(-)-10(14)-Aromadendrene	HMDB
b-Diploalbicene	HMDB
beta-Diploalbicene	HMDB
Aromadendrene	MeSH

Chemical Formula

C₁₅H₂₄

Average Molecular Mass

204.357 g/mol

Monoisotopic Mass

204.188 g/mol

CAS Registry Number

14682-34-9

IUPAC Name

1,1,2-trimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulene

Traditional Name

1,1,2-trimethyl-5-methylidene-octahydro-1aH-cyclopropa[e]azulene

SMILES

CC1CCC2C1C1C(CCC2=C)C1(C)C

InChI Identifier

InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3

InChI Key

ITYNGVSTWVVPIC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

5,10-cycloaromadendrane sesquiterpenoids

Alternative Parents

Substituents

5,10-cycloaromadendrane sesquiterpenoid
Guaiane sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
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	0.0024 g/L	ALOGPS
logP	3.7	ALOGPS
logP	4.15	ChemAxon
logS	-4.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	64.7 m³·mol⁻¹	ChemAxon
Polarizability	25.93 Å³	ChemAxon
Number of Rings	3	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	splash10-01ti-2900000000-0ebab3ef8544404000bb	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-0190000000-63576226a37154cef8c1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-3890000000-1a3c18859bbff00e82fa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0w4r-7900000000-f96b12b77a7dcad9077d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0190000000-63576226a37154cef8c1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-3890000000-1a3c18859bbff00e82fa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0w4r-7900000000-f96b12b77a7dcad9077d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0190000000-63576226a37154cef8c1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-3890000000-1a3c18859bbff00e82fa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0w4r-7900000000-f96b12b77a7dcad9077d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0090000000-fb271c31667a1aeededf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0190000000-55d86c66edb00426a77b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-009i-3900000000-53679bf2ea7bc8eb7cc3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0090000000-fb271c31667a1aeededf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0190000000-55d86c66edb00426a77b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-009i-3900000000-53679bf2ea7bc8eb7cc3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0090000000-fb271c31667a1aeededf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0190000000-55d86c66edb00426a77b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-009i-3900000000-53679bf2ea7bc8eb7cc3	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-0090000000-7ccf03fa1149a1e9f55f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0190000000-b2810032470d15a1ce14	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a59-6690000000-eb0acfeb143e149ddf6d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05gi-8900000000-f29fdb864f4d91a673d3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0690-9400000000-1106281bf7bca75721e6	Not Available	View Spectrum
MS	MS Spectrum	splash10-052f-9700000000-52c075cc18f6cd713d62	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
2503.0	Log mg/kg	[1400:4500]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
494	Food contact materials	Food, food processing & cookware	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	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	5831.76
Click to view 3D structure	17-beta-hydroxysteroid dehydrogenase type 1	P14061	Humans	Predicted (SEA)	1569.67
Click to view 3D structure	NACHT, LRR and PYD domains-containing protein 3	Q96P20	Humans	Predicted (SEA)	3919.71
Click to view 3D structure	Sex hormone-binding globulin	P08689	Rattus norvegicus	Predicted (SEA)	32.1517
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	5740.45
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	5722.0
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	4449.24
Click to view 3D structure	Sulfotransferase 1E1	P19217	Bos taurus	Predicted (SEA)	152.195
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	7686.44
Click to view 3D structure	Solute carrier organic anion transporter family member 1A1	P46720	Rattus norvegicus	Predicted (SEA)	150.171
Click to view 3D structure	Ferritin heavy chain	P02794	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	722.052
Click to view 3D structure	Secretory phospholipase A2 receptor	Q13018	Humans	Predicted (SEA)	2.41333
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	95.521
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	4580.18
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	195.168
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	66.7946
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	5874.27
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	3037.75
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	7024.26
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	Q9GRG7	Trypanosoma brucei	Predicted (SEA)	36.3556
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	5154.09
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	2014.43
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	3142.77
Click to view 3D structure	Ubiquitin-conjugating enzyme E2 D3	P61077	Humans	Predicted (SEA)	74.5017