(3S,4S)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene

Details

• Internal ID: 716f8438-c062-4395-b0f6-22d7ede0d811
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S,4S)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene
• SMILES (Canonical): CC(C)C1=CC(C(CC1)(C)C=C)C(=C)C
• SMILES (Isomeric): CC(C)C1=C[C@H]([C@](CC1)(C)C=C)C(=C)C
• InChI: InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3/t14-,15+/m0/s1
• InChI Key: MXDMETWAEGIFOE-LSDHHAIUSA-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: 5.30

Synonyms

There are no found synonyms.

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	97.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.55%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.80%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.69%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	92.02%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.60%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.15%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.38%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.28%	93.56%
CHEMBL1937	Q92769	Histone deacetylase 2	81.77%	94.75%

Plants that contains it

• Dacrydium cupressinum
• Prumnopitys andina
• Valeriana officinalis

Cross-Links

• PubChem: 163033310
• LOTUS: LTS0164981
• wikiData: Q105173993