5-[(2R,3S)-2,3-dihydroxybutylidene]-3-[(2S)-2-hydroxypropyl]furan-2-one

Details

• Internal ID: 2eda2a4c-1cbb-48e1-9206-3ec2af7d1d85
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 5-[(2R,3S)-2,3-dihydroxybutylidene]-3-[(2S)-2-hydroxypropyl]furan-2-one
• SMILES (Canonical): CC(CC1=CC(=CC(C(C)O)O)OC1=O)O
• SMILES (Isomeric): C[C@@H](CC1=CC(=C[C@H]([C@H](C)O)O)OC1=O)O
• InChI: InChI=1S/C11H16O5/c1-6(12)3-8-4-9(16-11(8)15)5-10(14)7(2)13/h4-7,10,12-14H,3H2,1-2H3/t6-,7-,10+/m0/s1
• InChI Key: BMCSEOVSJWNEJA-MHYGZLNHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₅
• Molecular Weight: 228.24 g/mol
• Exact Mass: 228.09977361 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.40

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
CHEMBL2581	P07339	Cathepsin D	96.84%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.31%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	92.08%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.58%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.32%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.34%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.36%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163017778
• LOTUS: LTS0208217
• wikiData: Q104938334