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

Details

• Internal ID: e805528c-f993-44aa-adc8-d0c9fb283d58
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (8aS)-7-hydroxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione
• SMILES (Canonical): CC1=C2C=C(C(=O)CC2(C=C(C1=O)O)C)C(C)C
• SMILES (Isomeric): CC1=C2C=C(C(=O)C[C@]2(C=C(C1=O)O)C)C(C)C
• InChI: InChI=1S/C15H18O3/c1-8(2)10-5-11-9(3)14(18)13(17)7-15(11,4)6-12(10)16/h5,7-8,17H,6H2,1-4H3/t15-/m0/s1
• InChI Key: XVKRAGCXZRUPEO-HNNXBMFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.30

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	95.40%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	94.46%	94.75%
CHEMBL2581	P07339	Cathepsin D	93.89%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.90%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.60%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.32%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.21%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.10%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.86%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.50%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.40%	96.09%

Plants that contains it

• Baccharis boliviensis

Cross-Links

• PubChem: 14262576
• LOTUS: LTS0003572
• wikiData: Q105342943