Lobarin

Details

• Internal ID: ce1611b9-b24f-48c9-a6c6-19a958248ec6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid
• InChI: InChI=1S/C25H30O9/c1-4-6-8-9-15-20(23(28)29)17(26)13-18(27)22(15)33-19-12-14(32-3)11-16-21(19)24(30)34-25(16,31)10-7-5-2/h11-13,26-27,31H,4-10H2,1-3H3,(H,28,29)
• InChI Key: BWRBGHBJBQFFAW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₉
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.18898253 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 5.70

Synonyms

• CHEMBL4174317
• lobariol carboxylic acid
• SCHEMBL15294485
• Lobariolcarboxylic acid (Lobarin)
• CHEBI:144069
• BDBM50340635
• 3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-1,3-dihydro-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	900 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.22%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.56%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.45%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.89%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.98%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.97%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.90%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.68%	94.45%
CHEMBL240	Q12809	HERG	90.11%	89.76%
CHEMBL4208	P20618	Proteasome component C5	88.74%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	88.48%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.07%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.54%	99.23%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.15%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	85.92%	89.63%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.03%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.09%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.61%	94.42%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.52%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.60%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56960992
• LOTUS: LTS0160497
• wikiData: Q77502586