(8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione

Details

• Internal ID: 58c3dd9f-f5b9-4ad5-a8fa-05ed74d2a995
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione
• InChI: InChI=1S/C16H20O3/c1-9(2)11-6-12-10(3)15(18)14(19-5)8-16(12,4)7-13(11)17/h6,8-9H,7H2,1-5H3/t16-/m0/s1
• InChI Key: DRMIXJGFDXRPMS-INIZCTEOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₃
• Molecular Weight: 260.33 g/mol
• Exact Mass: 260.14124450 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.70

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.73%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.99%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.44%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	91.66%	94.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.00%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.05%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.33%	97.14%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.26%	85.30%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.39%	85.31%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.49%	93.99%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.40%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.01%	94.00%

Plants that contains it

• Parthenium argentatum

Cross-Links

• PubChem: 10706468
• LOTUS: LTS0090334
• wikiData: Q104987507