Terpinen-4-ol acetate

Details

• Internal ID: 5b0fe62a-732a-4fe5-9189-143df93f6b5c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [4,6,6-trimethyl-3-[2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)-3-bicyclo[3.1.1]hept-1-enyl]-2-bicyclo[3.1.1]hept-4-enyl] acetate
• SMILES (Canonical): CC1=C2CC(C2(C)C)CC1C3(CC4CC(=C3C)C4(C)C)C5C(C6CC(=C5C)C6(C)C)OC(=O)C
• SMILES (Isomeric): CC1=C2CC(C2(C)C)CC1C3(CC4CC(=C3C)C4(C)C)C5C(C6CC(=C5C)C6(C)C)OC(=O)C
• InChI: InChI=1S/C32H46O2/c1-16-22-11-20(29(22,5)6)12-24(16)32(15-21-13-25(18(32)3)30(21,7)8)27-17(2)23-14-26(31(23,9)10)28(27)34-19(4)33/h20-21,24,26-28H,11-15H2,1-10H3
• InChI Key: BRGJFCICCOEPPB-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₆O₂
• Molecular Weight: 462.70 g/mol
• Exact Mass: 462.349780706 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.00

Synonyms

• SCHEMBL3700863
• Q67880175

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	96.51%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.52%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.29%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.91%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.58%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	84.27%	91.19%
CHEMBL2581	P07339	Cathepsin D	82.94%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.67%	95.56%

Plants that contains it

• Achillea abrotanoides
• Aloysia trifida
• Caesulia axillaris
• Croton eluteria
• Curcuma pierreana
• Hedeoma mandoniana
• Helichrysum italicum subsp. picardii
• Hyptis suaveolens
• Persea americana
• Thuja occidentalis
• Thymus pastoralis
• Vitex negundo

Cross-Links

• PubChem: 68749986
• LOTUS: LTS0107905
• wikiData: Q67880175