Deconin B

Details

• Internal ID: c87dbfab-4725-473f-aec4-d2b6b0ec552f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]benzoyl]oxypentanoic acid
• InChI: InChI=1S/C21H28O6/c1-19(2)11-16(22)12-21(19,4)15-7-5-14(6-8-15)18(25)27-10-9-20(3,26)13-17(23)24/h5-8,26H,9-13H2,1-4H3,(H,23,24)/t20-,21-/m1/s1
• InChI Key: WOXSROLDXSRULX-NHCUHLMSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₆
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.18858861 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.40

Synonyms

• (3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]benzoyl]oxypentanoic acid
• (3R)-3-hydroxy-3-methyl-5-(4-((1S)-1,2,2-trimethyl-4-oxocyclopentyl)benzoyl)oxypentanoic acid
• (3R)-3-Hydroxy-3-methyl-5-(4-((1S)-1,2,2-trimethyl-4-oxocyclopentyl)benzoyloxy)pentanoate
• (3R)-3-Hydroxy-3-methyl-5-{4-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]benzoyloxy}pentanoate
• RefChem:131327
• CHEMBL3581620
• CHEBI:210124

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
CHEMBL2581	P07339	Cathepsin D	97.06%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.32%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.42%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.09%	95.56%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.87%	85.31%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.63%	91.07%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.11%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122178987
• LOTUS: LTS0076143
• wikiData: Q77519537