1,4,4-Trimethyl-8-methylenecycloundeca-1,5-diene

Details

• Internal ID: eababb4a-eab8-4cdf-aa7d-d59c157d8211
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1E,5Z)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
• SMILES (Canonical): CC1=CCC(C=CCC(=C)CCC1)(C)C
• SMILES (Isomeric): C/C/1=C\CC(/C=C\CC(=C)CCC1)(C)C
• InChI: InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6-,14-10+
• InChI Key: HAVYZKHVTLAPDZ-HNPFEXMKSA-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: 4.80

Synonyms

• 1,4,4-trimethyl-8-methylenecycloundeca-1,5-diene
• beta-Humulen
• 1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene
• humula-4,8,11-triene
• CHEBI:49313
• Q27121618
• (1E,5Z)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene

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	92.82%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.77%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.27%	86.00%
CHEMBL1871	P10275	Androgen Receptor	83.75%	96.43%
CHEMBL2581	P07339	Cathepsin D	80.44%	98.95%

Plants that contains it

• Abies sibirica
• Achillea ageratum
• Cannabis sativa
• Chuquiraga spinosa
• Copaifera langsdorffii
• Helichrysum odoratissimum
• Heracleum dissectum
• Larix sibirica

Cross-Links

• PubChem: 24798692
• LOTUS: LTS0207418
• wikiData: Q104249532