Pestalotiopsone F

Details

• Internal ID: 5ed5d49a-4bf2-4813-b1e3-81e093cbe1c9
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: methyl 2-(7-hydroxy-4-oxo-2-pentylchromen-5-yl)acetate
• InChI: InChI=1S/C17H20O5/c1-3-4-5-6-13-10-14(19)17-11(8-16(20)21-2)7-12(18)9-15(17)22-13/h7,9-10,18H,3-6,8H2,1-2H3
• InChI Key: LHRHJRDQHAXPSQ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₅
• Molecular Weight: 304.34 g/mol
• Exact Mass: 304.13107373 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.20

Synonyms

• CHEMBL554131

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	99.29%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	97.13%	89.63%
CHEMBL2581	P07339	Cathepsin D	95.96%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.40%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.25%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	93.15%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.01%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.17%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.44%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.22%	92.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.61%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.32%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.06%	92.62%

Plants that contains it

• Rhizophora mucronata

Cross-Links

• PubChem: 42638627
• LOTUS: LTS0115401
• wikiData: Q77383500