2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]ethyl-trimethylazanium

Details

• Internal ID: 4a5530e4-603b-4311-a733-7a5d332916d7
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]ethyl-trimethylazanium
• SMILES (Canonical): C[N+](C)(C)CCOC1=C(C(=O)OC1C(CO)O)O
• SMILES (Isomeric): C[N+](C)(C)CCOC1=C(C(=O)O[C@@H]1[C@H](CO)O)O
• InChI: InChI=1S/C11H19NO6/c1-12(2,3)4-5-17-10-8(15)11(16)18-9(10)7(14)6-13/h7,9,13-14H,4-6H2,1-3H3/p+1/t7-,9+/m0/s1
• InChI Key: MYGGOEXXVGUJNF-IONNQARKSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀NO₆+
• Molecular Weight: 262.28 g/mol
• Exact Mass: 262.12906236 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: -1.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.86%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.26%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.46%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.22%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.47%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.85%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.30%	99.23%

Plants that contains it

• Apium graveolens

Cross-Links

• PubChem: 163190340
• LOTUS: LTS0233802
• wikiData: Q105174882