(1E,6E)-gamma-humulene

Details

• Internal ID: d83ce078-9000-4992-985b-ef7d0c74cc78
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1E,6E)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene
• SMILES (Canonical): CC1=CCCC(=C)C=CC(CCC1)(C)C
• SMILES (Isomeric): C/C/1=C\CCC(=C)/C=C/C(CCC1)(C)C
• InChI: InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10+,13-7+
• InChI Key: FNXUOGPQAOCFKU-PVYBRLDNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.00

Synonyms

• (1E,6E)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene
• gamma-Humulene
• (1E,6E)-1,8,8-trimethyl-5-methylenecycloundeca-1,6-diene
• (1E,6E)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene (1E,6E)-humula-1(11),4(13),5-triene
• CHEBI:49292
• FNXUOGPQAOCFKU-PVYBRLDNSA-N
• LMPR0103110002
• (1E,6E)-humula-1(11),4(13),5-triene
• Q27121598

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.66%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.30%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.21%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	80.57%	90.17%

Plants that contains it

• Abies magnifica
• Acritopappus prunifolius
• Aldama helianthoides
• Artemisia douglasiana
• Artemisia filifolia
• Artemisia koidzumii
• Artemisia princeps
• Artemisia schmidtiana
• Calea reticulata
• Callilepis salicifolia
• Dittrichia viscosa
• Geigeria burkei
• Heterotheca grandiflora
• Heterotheca subaxillaris
• Lasiolaena morii
• Mikania alvimii
• Othonna coronopifolia
• Platycarpha glomerata
• Pterocaulon virgatum
• Senecio inaequidens
• Silphium integrifolium
• Verbesina sordescens

Cross-Links

• PubChem: 6365330
• LOTUS: LTS0036237
• wikiData: Q27121598