[(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate

Details

• Internal ID: 79897f7c-2a2d-4dd7-9556-87c3c3ccf129
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1R,4S,4aR,8aR)-6-formyl-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate
• SMILES (Canonical): CC(C)C1CCC(C2C1C=C(CC2)C=O)(C)OC(=O)C
• SMILES (Isomeric): CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1C=C(CC2)C=O)(C)OC(=O)C
• InChI: InChI=1S/C17H26O3/c1-11(2)14-7-8-17(4,20-12(3)19)16-6-5-13(10-18)9-15(14)16/h9-11,14-16H,5-8H2,1-4H3/t14-,15-,16+,17+/m0/s1
• InChI Key: JJGYLHXEVHMANI-MWDXBVQZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.34%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.30%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.75%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.70%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.47%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	85.31%	91.19%
CHEMBL5028	O14672	ADAM10	84.45%	97.50%
CHEMBL2581	P07339	Cathepsin D	83.08%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.37%	95.89%

Plants that contains it

• Camellia sinensis
• Chamaecyparis obtusa

Cross-Links

• PubChem: 11065787
• LOTUS: LTS0056787
• wikiData: Q105144043