6-[2-(3,4-Dihydroxyphenyl)ethenyl]-4-hydroxy-2-pyranone

Details

• Internal ID: 77ee417d-9087-41c9-a524-f718e16e8e0e
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one
• SMILES (Canonical): C1=CC(=C(C=C1C=CC2=CC(=CC(=O)O2)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C=CC2=CC(=CC(=O)O2)O)O)O
• InChI: InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H
• InChI Key: SGJNQVTUYXCBKH-UHFFFAOYSA-N
• Popularity: 70 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₅
• Molecular Weight: 246.21 g/mol
• Exact Mass: 246.05282342 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.70

Synonyms

• BCP34507
• FT-0655273
• D91059
• Q27224952
• 6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-pyranone
• 6-[2-(3,4-Dihydroxyphenyl)vinyl]-4-hydroxy-2H-pyran-2-one

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
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	794.3 nM	Potency	via Super-PRED
CHEMBL1293236	P46063	ATP-dependent DNA helicase Q1	794.3 nM	Potency	via Super-PRED
CHEMBL2392	P06746	DNA polymerase beta	223.9 nM	Potency	via Super-PRED
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	794.3 nM	Potency	via Super-PRED
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	251.2 nM	Potency	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	5 nM	Potency	via Super-PRED
CHEMBL1293232	Q16637	Survival motor neuron protein	794.3 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.01%	91.49%
CHEMBL3194	P02766	Transthyretin	97.17%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.10%	95.56%
CHEMBL1929	P47989	Xanthine dehydrogenase	91.14%	96.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.65%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.72%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.62%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.19%	94.73%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	87.16%	83.65%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.22%	80.78%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.12%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.01%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.83%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.70%	98.95%
CHEMBL4208	P20618	Proteasome component C5	80.03%	90.00%

Plants that contains it

• Brachypterum scandens

Cross-Links

• PubChem: 54722180
• NPASS: NPC135287
• LOTUS: LTS0149307
• wikiData: Q27224952