9-(3,7-dimethylocta-2,6-dienyl)-3-methyl-7H-purine-2,6,8-trione

Details

• Internal ID: aa9bd5b6-5a37-4ba5-ae2a-af17c3338b88
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Xanthines
• IUPAC Name: 9-(3,7-dimethylocta-2,6-dienyl)-3-methyl-7H-purine-2,6,8-trione
• InChI: InChI=1S/C16H22N4O3/c1-10(2)6-5-7-11(3)8-9-20-14-12(17-16(20)23)13(21)18-15(22)19(14)4/h6,8H,5,7,9H2,1-4H3,(H,17,23)(H,18,21,22)
• InChI Key: BTFUWYCAQYPMPS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂N₄O₃
• Molecular Weight: 318.37 g/mol
• Exact Mass: 318.16919058 g/mol
• Topological Polar Surface Area (TPSA): 81.80 Ų
• XlogP: 1.80

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
CHEMBL255	P29275	Adenosine A2b receptor	98.50%	98.59%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.74%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.95%	92.08%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.46%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.92%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.80%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.18%	90.08%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.59%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	84.11%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.31%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	82.87%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163012382
• LOTUS: LTS0225433
• wikiData: Q103816996