4,6-Eudesmadiene-3,8-dione

Details

• Internal ID: d0b230bc-b3f8-4e9a-ba0d-35be599d0419
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (8aR)-5,8a-dimethyl-3-propan-2-yl-7,8-dihydro-1H-naphthalene-2,6-dione
• SMILES (Canonical): CC1=C2C=C(C(=O)CC2(CCC1=O)C)C(C)C
• SMILES (Isomeric): CC1=C2C=C(C(=O)C[C@]2(CCC1=O)C)C(C)C
• InChI: InChI=1S/C15H20O2/c1-9(2)11-7-12-10(3)13(16)5-6-15(12,4)8-14(11)17/h7,9H,5-6,8H2,1-4H3/t15-/m1/s1
• InChI Key: LLOYUVLMNHQEFN-OAHLLOKOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.30

Synonyms

• LLOYUVLMNHQEFN-OAHLLOKOSA-N

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.37%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.32%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	90.86%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.34%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.19%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.65%	90.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.59%	96.77%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.74%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.83%	96.09%
CHEMBL4072	P07858	Cathepsin B	81.57%	93.67%
CHEMBL221	P23219	Cyclooxygenase-1	81.01%	90.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.17%	93.04%

Plants that contains it

• Grindelia hirsutula

Cross-Links

• PubChem: 10922401
• LOTUS: LTS0102917
• wikiData: Q105153609