(3R,8aS)-3-ethyl-8a-hydroxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione

Details

• Internal ID: acfdbc05-0137-4452-9d41-8d084c99c95a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (3R,8aS)-3-ethyl-8a-hydroxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione
• SMILES (Canonical): CCC1(C=C2C(=O)C(C(=O)C(C2(OO1)O)(C)C)(C)C)C
• SMILES (Isomeric): CC[C@@]1(C=C2C(=O)C(C(=O)C([C@@]2(OO1)O)(C)C)(C)C)C
• InChI: InChI=1S/C15H22O5/c1-7-14(6)8-9-10(16)12(2,3)11(17)13(4,5)15(9,18)20-19-14/h8,18H,7H2,1-6H3/t14-,15-/m1/s1
• InChI Key: QOKYQZNVJVFQNL-HUUCEWRRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.71%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.25%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.48%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.54%	97.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.50%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.97%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.97%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	83.42%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	81.45%	94.73%

Plants that contains it

• Eucalyptus grandis

Cross-Links

• PubChem: 13964541
• LOTUS: LTS0102225
• wikiData: Q105224960