(1S)-1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde

Details

• Internal ID: 33ebd974-80be-415b-a0c4-74b6d2c76ff5
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1S)-1-methyl-3-oxo-1H-pyrano[3,4-c]pyran-4-carbaldehyde
• SMILES (Canonical): CC1C2=COC=CC2=C(C(=O)O1)C=O
• SMILES (Isomeric): C[C@H]1C2=COC=CC2=C(C(=O)O1)C=O
• InChI: InChI=1S/C10H8O4/c1-6-9-5-13-3-2-7(9)8(4-11)10(12)14-6/h2-6H,1H3/t6-/m0/s1
• InChI Key: STZFTMXKJRIOSV-LURJTMIESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈O₄
• Molecular Weight: 192.17 g/mol
• Exact Mass: 192.04225873 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 0.00

Synonyms

There are no found synonyms.

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.21%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.00%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	87.47%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.27%	99.23%
CHEMBL2581	P07339	Cathepsin D	80.01%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.01%	94.80%

Plants that contains it

• Fagraea fragrans

Cross-Links

• PubChem: 163024099
• LOTUS: LTS0198980
• wikiData: Q105260702