Nigerapyrone H

Details

• Internal ID: 28654e53-3726-4040-af3c-788f78fe06ea
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(1Z,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-2-one
• InChI: InChI=1S/C20H20O3/c1-15(11-16(2)12-17-7-5-4-6-8-17)9-10-18-13-19(22-3)14-20(21)23-18/h4-14H,1-3H3/b10-9-,15-11+,16-12+
• InChI Key: NLLRTVRDMOKHDF-BKSOJIHSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₃
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.14124450 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.30

Synonyms

• CHEBI:69265
• CHEMBL1823138
• DTXSID501129274
• Q27137604
• 2H-Pyran-2-one, 6-[(1Z,3E,5E)-3,5-dimethyl-6-phenyl-1,3,5-hexatrien-1-yl]-4-methoxy-
• 6-[(1Z,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-2H-pyran-2-one
• 1318240-79-7

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	98.42%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.36%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.15%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.16%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.13%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	90.10%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.97%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.50%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.80%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.35%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.71%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53493850
• LOTUS: LTS0130879
• wikiData: Q27137604