1-(7-Hydroxy-2,6-dimethyl-1-naphthyl)-4-methyl-3-pentanone

Details

• Internal ID: 228c1223-2e15-43c6-ad04-b43c6b32bc89
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 1-(7-hydroxy-2,6-dimethylnaphthalen-1-yl)-4-methylpentan-3-one
• SMILES (Canonical): CC1=C(C2=C(C=C1)C=C(C(=C2)O)C)CCC(=O)C(C)C
• SMILES (Isomeric): CC1=C(C2=C(C=C1)C=C(C(=C2)O)C)CCC(=O)C(C)C
• InChI: InChI=1S/C18H22O2/c1-11(2)17(19)8-7-15-12(3)5-6-14-9-13(4)18(20)10-16(14)15/h5-6,9-11,20H,7-8H2,1-4H3
• InChI Key: GWIKNMRFHCFVPY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₂
• Molecular Weight: 270.40 g/mol
• Exact Mass: 270.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.50

Synonyms

• 1-(7-hydroxy-2,6-dimethylnaphthalen-1-yl)-4-methylpentan-3-one

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	96.03%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.36%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.04%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.35%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.27%	99.15%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.88%	89.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.30%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.09%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.00%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.23%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.14%	100.00%

Plants that contains it

• Flueggea suffruticosa

Cross-Links

• PubChem: 11529140
• LOTUS: LTS0205826
• wikiData: Q105022423