(5R,6R)-6-ethyl-5-hydroxy-3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-chromen-4-one

Details

• Internal ID: c049852b-30c0-4004-8fe8-1f600ba5b1c6
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (5R,6R)-6-ethyl-5-hydroxy-3-(methoxymethyl)-5,6,7,8-tetrahydrochromen-4-one
• SMILES (Canonical): CCC1CCC2=C(C1O)C(=O)C(=CO2)COC
• SMILES (Isomeric): CC[C@@H]1CCC2=C([C@@H]1O)C(=O)C(=CO2)COC
• InChI: InChI=1S/C13H18O4/c1-3-8-4-5-10-11(12(8)14)13(15)9(6-16-2)7-17-10/h7-8,12,14H,3-6H2,1-2H3/t8-,12-/m1/s1
• InChI Key: WQNHLSNFCSLZQY-PRHODGIISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.62%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.10%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.95%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.95%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	85.64%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.21%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.94%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.37%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.10%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102142197
• LOTUS: LTS0125729
• wikiData: Q105310873