1-Methyl-4-(6-methylhept-6-en-2-yl)cyclohexa-1,4-diene

Details

• Internal ID: fec6ca1e-1a55-4a20-8fa0-42e9fb0e6992
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-methyl-4-(6-methylhept-6-en-2-yl)cyclohexa-1,4-diene
• SMILES (Canonical): CC1=CCC(=CC1)C(C)CCCC(=C)C
• SMILES (Isomeric): CC1=CCC(=CC1)C(C)CCCC(=C)C
• InChI: InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h8,11,14H,1,5-7,9-10H2,2-4H3
• InChI Key: XISBISVWIJDEQH-UHFFFAOYSA-N
• Popularity: 4 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

• (R)-2,5,11-Bisabolatriene
• 3-methyl-4-[(E)-prop-1-enyl]cyclohexene

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
CHEMBL2581	P07339	Cathepsin D	94.45%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.06%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	92.56%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.12%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.38%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.13%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.91%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.54%	99.17%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.90%	86.00%

Plants that contains it

• Baccharis gnidiifolia
• Cannabis sativa
• Curcuma picta
• Elsholtzia fruticosa
• Helichrysum odoratissimum
• Lantana camara
• Lepechinia chamaedryoides
• Platostoma africanum
• Santalum spicatum
• Thymus funkii

Cross-Links

• PubChem: 5316213
• LOTUS: LTS0134146
• wikiData: Q105328713