(-)-Etharvensin

Details

• Internal ID: c5d29218-0cf9-4bbe-9080-72d6d6c194c6
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (2R,3R,3aS,7R,7aS)-7-ethoxy-3-hydroxy-2-phenyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one
• SMILES (Canonical): CCOC1CC(=O)OC2C1OC(C2O)C3=CC=CC=C3
• SMILES (Isomeric): CCO[C@@H]1CC(=O)O[C@@H]2[C@H]1O[C@@H]([C@H]2O)C3=CC=CC=C3
• InChI: InChI=1S/C15H18O5/c1-2-18-10-8-11(16)19-15-12(17)13(20-14(10)15)9-6-4-3-5-7-9/h3-7,10,12-15,17H,2,8H2,1H3/t10-,12-,13-,14+,15+/m1/s1
• InChI Key: RNRVLISJLZQERC-OLOXDWRXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 0.80

Synonyms

• 199326-63-1
• (2R,3R,3aS,7R,7aS)-7-ethoxy-3-hydroxy-2-phenyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one
• CHEMBL463411

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	96.44%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	94.45%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.66%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.91%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	92.02%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.29%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.72%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.59%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	85.07%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	80.70%	91.49%

Plants that contains it

• Goniothalamus aruensis

Cross-Links

• PubChem: 177414
• LOTUS: LTS0205489
• wikiData: Q105241803