Pestalotiopyrone D

Details

• Internal ID: 38140340-455b-460d-8ffc-b326347b6744
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-(2,3-dihydroxybutan-2-yl)-4-methoxypyran-2-one
• SMILES (Canonical): CC(C(C)(C1=CC(=CC(=O)O1)OC)O)O
• SMILES (Isomeric): CC(C(C)(C1=CC(=CC(=O)O1)OC)O)O
• InChI: InChI=1S/C10H14O5/c1-6(11)10(2,13)8-4-7(14-3)5-9(12)15-8/h4-6,11,13H,1-3H3
• InChI Key: SGJAGMWFELNOAM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₅
• Molecular Weight: 214.21 g/mol
• Exact Mass: 214.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.40

Synonyms

• RefChem:172046
• CHEBI:203805
• 6-(2,3-dihydroxybutan-2-yl)-4-methoxypyran-2-one

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.30%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.47%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.13%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	94.12%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.64%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.52%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	88.40%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.34%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.01%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.57%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.23%	97.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.01%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.88%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.47%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.13%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	81.76%	93.31%
CHEMBL2535	P11166	Glucose transporter	80.52%	98.75%
CHEMBL4208	P20618	Proteasome component C5	80.15%	90.00%

Plants that contains it

• Rhizophora mucronata

Cross-Links

• PubChem: 52920586
• LOTUS: LTS0128850
• wikiData: Q77381045