[(2E)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienyl] acetate

Details

• Internal ID: bf207447-fd4a-4432-8d48-44544062833e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(2E)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienyl] acetate
• SMILES (Canonical): CC1=CCC(CC1)C(=C)CCC=C(C)COC(=O)C
• SMILES (Isomeric): CC1=CC[C@@H](CC1)C(=C)CC/C=C(\C)/COC(=O)C
• InChI: InChI=1S/C17H26O2/c1-13-8-10-17(11-9-13)15(3)7-5-6-14(2)12-19-16(4)18/h6,8,17H,3,5,7,9-12H2,1-2,4H3/b14-6+/t17-/m0/s1
• InChI Key: BSYWXGDMWUUHDZ-ZZZKQGFOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.50

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	95.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.92%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.11%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.07%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.96%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.48%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.04%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	84.61%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.29%	97.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.45%	95.89%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.52%	86.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.90%	100.00%

Plants that contains it

• Torilis arvensis

Cross-Links

• PubChem: 101674067
• LOTUS: LTS0182267
• wikiData: Q104945473