Dimethyl 2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate

Details

• Internal ID: 2c2145f6-6087-4fb6-8588-55512e1e7795
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: dimethyl 2,4-bis(3,4-dihydroxyphenyl)cyclobutane-1,3-dicarboxylate
• SMILES (Canonical): COC(=O)C1C(C(C1C2=CC(=C(C=C2)O)O)C(=O)OC)C3=CC(=C(C=C3)O)O
• SMILES (Isomeric): COC(=O)C1C(C(C1C2=CC(=C(C=C2)O)O)C(=O)OC)C3=CC(=C(C=C3)O)O
• InChI: InChI=1S/C20H20O8/c1-27-19(25)17-15(9-3-5-11(21)13(23)7-9)18(20(26)28-2)16(17)10-4-6-12(22)14(24)8-10/h3-8,15-18,21-24H,1-2H3
• InChI Key: DKLFNCPAHCKZMU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₈
• Molecular Weight: 388.40 g/mol
• Exact Mass: 388.11581759 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 1.80

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	98.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.66%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	90.89%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.49%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.62%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.53%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.27%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.45%	91.19%

Plants that contains it

• Bidens parviflora

Cross-Links

• PubChem: 639638
• LOTUS: LTS0203535
• wikiData: Q104983439