4-(7-Hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)butan-2-one

Details

• Internal ID: 96d86074-f596-4c1c-bd25-bf1a7d2ac918
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(7-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)butan-2-one
• InChI: InChI=1S/C18H30O2/c1-12-6-9-16-17(3,4)10-14(20)11-18(16,5)15(12)8-7-13(2)19/h6,14-16,20H,7-11H2,1-5H3
• InChI Key: MWINCPOPMHABNZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₂
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.94%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.75%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.22%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.44%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.86%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.74%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.69%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.66%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.31%	94.45%

Plants that contains it

• Waitzia acuminata

Cross-Links

• PubChem: 162905204
• LOTUS: LTS0076719
• wikiData: Q105173599