(4S)-4-methyl-1-[(E,2S)-6-methylhept-3-en-2-yl]cyclohexene

Details

• Internal ID: d9a02def-8231-460b-a14c-eb33745a4274
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4S)-4-methyl-1-[(E,2S)-6-methylhept-3-en-2-yl]cyclohexene
• SMILES (Canonical): CC1CCC(=CC1)C(C)C=CCC(C)C
• SMILES (Isomeric): C[C@H]1CCC(=CC1)[C@@H](C)/C=C/CC(C)C
• InChI: InChI=1S/C15H26/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h5,7,10,12-14H,6,8-9,11H2,1-4H3/b7-5+/t13-,14+/m1/s1
• InChI Key: AOTOEKFIRGUTMJ-UMGRQFOVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆
• Molecular Weight: 206.37 g/mol
• Exact Mass: 206.203450829 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.10

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
CHEMBL2581	P07339	Cathepsin D	94.58%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.94%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.82%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.72%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.29%	91.11%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.81%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.86%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.70%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	80.69%	95.93%

Plants that contains it

• Ocimum gratissimum

Cross-Links

• PubChem: 163068277
• LOTUS: LTS0073231
• wikiData: Q104915934