Cerbinal

Details

• Internal ID: 7b6325b8-c74f-4a07-bb6c-eb12cccbedcf
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes
• IUPAC Name: methyl 7-formylcyclopenta[c]pyran-4-carboxylate
• SMILES (Canonical): COC(=O)C1=COC=C2C1=CC=C2C=O
• SMILES (Isomeric): COC(=O)C1=COC=C2C1=CC=C2C=O
• InChI: InChI=1S/C11H8O4/c1-14-11(13)10-6-15-5-9-7(4-12)2-3-8(9)10/h2-6H,1H3
• InChI Key: PNHQFFOWCUDBPX-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₈O₄
• Molecular Weight: 204.18 g/mol
• Exact Mass: 204.04225873 g/mol
• Topological Polar Surface Area (TPSA): 56.50 Ų
• XlogP: 1.30

Synonyms

• 65597-42-4
• METHYL 7-FORMYLCYCLOPENTA[C]PYRAN-4-CARBOXYLATE
• AKOS032948706
• FS-8925

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
CHEMBL2581	P07339	Cathepsin D	93.33%	98.95%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	91.38%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.31%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.11%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.05%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.15%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.54%	91.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.78%	87.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.56%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.67%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.44%	90.24%
CHEMBL1951	P21397	Monoamine oxidase A	81.29%	91.49%

Plants that contains it

• Cerbera manghas
• Cerbera odollam
• Gardenia jasminoides

Cross-Links

• PubChem: 13786166
• LOTUS: LTS0233960
• wikiData: Q105211942