(3R,4S,4aS)-3-methyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-4-carbaldehyde

Details

• Internal ID: 2691f001-5f6a-49ed-b8b8-3733430bd074
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (3R,4S,4aS)-3-methyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-4-carbaldehyde
• SMILES (Canonical): CC1C(C2CCOC(=O)C2=CO1)C=O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]2CCOC(=O)C2=CO1)C=O
• InChI: InChI=1S/C10H12O4/c1-6-8(4-11)7-2-3-13-10(12)9(7)5-14-6/h4-8H,2-3H2,1H3/t6-,7+,8-/m1/s1
• InChI Key: XPXHSUOIQNJEQI-GJMOJQLCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 0.20

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	94.66%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.76%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.62%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.15%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.08%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.95%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.28%	96.77%
CHEMBL1951	P21397	Monoamine oxidase A	83.28%	91.49%
CHEMBL2581	P07339	Cathepsin D	80.25%	98.95%

Plants that contains it

• Nauclea diderrichii

Cross-Links

• PubChem: 101306866
• LOTUS: LTS0076426
• wikiData: Q105339043