Cyclopenta(c)pyran-7-carboxaldehyde, 4-(ethoxymethyl)-

Details

• Internal ID: ad2dac4f-8a28-4aa7-8814-781c5291c05c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes
• IUPAC Name: 4-(ethoxymethyl)cyclopenta[c]pyran-7-carbaldehyde
• SMILES (Canonical): CCOCC1=COC=C2C1=CC=C2C=O
• SMILES (Isomeric): CCOCC1=COC=C2C1=CC=C2C=O
• InChI: InChI=1S/C12H12O3/c1-2-14-6-10-7-15-8-12-9(5-13)3-4-11(10)12/h3-5,7-8H,2,6H2,1H3
• InChI Key: VQSGSHVNMAGNDE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₃
• Molecular Weight: 204.22 g/mol
• Exact Mass: 204.078644241 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 1.50

Synonyms

• 97856-20-7
• 11-Ethoxyviburtinal
• 4-(Ethoxymethyl)cyclopenta(c)pyran-7-carboxaldehyde
• DTXSID80243291

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	95.23%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.03%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	94.38%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.41%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.78%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.86%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	82.47%	98.11%

Plants that contains it

• Asparagus falcatus
• Patrinia rupestris

Cross-Links

• PubChem: 3062371
• LOTUS: LTS0216108
• wikiData: Q105021482