(9-Acetyloxy-7-formyl-3,3-dimethyl-5-oxo-10-oxatricyclo[6.4.0.02,4]dodeca-6,11-dien-12-yl)methyl acetate

Details

• Internal ID: 8cb3b5d7-383b-4e56-8cfc-621078b2bcb3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: (9-acetyloxy-7-formyl-3,3-dimethyl-5-oxo-10-oxatricyclo[6.4.0.02,4]dodeca-6,11-dien-12-yl)methyl acetate
• InChI: InChI=1S/C19H22O7/c1-9(21)24-7-12-8-25-18(26-10(2)22)15-11(6-20)5-13(23)16-17(14(12)15)19(16,3)4/h5-6,8,14-18H,7H2,1-4H3
• InChI Key: BBDUUGKBZZEQDJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₇
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.13655304 g/mol
• Topological Polar Surface Area (TPSA): 96.00 Ų
• XlogP: 0.40

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	96.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.36%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.96%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.73%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.15%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.08%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.35%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.86%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.62%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	82.82%	94.73%

Plants that contains it

• Plagiochila semidecurrens

Cross-Links

• PubChem: 162990055
• LOTUS: LTS0219373
• wikiData: Q104922656