dimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate

Details

• Internal ID: 0ef4228e-88e1-46ec-b615-a50d0ed97073
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: dimethyl (1'R,2S,3aR,7aS)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate
• InChI: InChI=1S/C16H20O8/c1-21-11(17)13(19)7-3-6-10-16(13)23-14(12(18)22-2)8-4-5-9-15(14,20)24-16/h3-4,7-8,19-20H,5-6,9-10H2,1-2H3/t13-,14-,15-,16-/m0/s1
• InChI Key: CMWOPTLOKFKJEC-VGWMRTNUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₈
• Molecular Weight: 340.32 g/mol
• Exact Mass: 340.11581759 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 0.80

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	96.76%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	94.45%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.80%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.76%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.35%	94.45%
CHEMBL4208	P20618	Proteasome component C5	86.97%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.55%	91.07%

Plants that contains it

• Idesia polycarpa

Cross-Links

• PubChem: 11186847
• LOTUS: LTS0066554
• wikiData: Q104965299