(2R)-2-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-2H-furan-5-one

Details

• Internal ID: 4dad7c2b-9065-4c30-af8e-1fa78f4f494f
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (2R)-2-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-2H-furan-5-one
• SMILES (Canonical): C1C(C(C(C(O1)C2=CC(OC2=O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C[C@@H](OC2=O)O)O)O)O
• InChI: InChI=1S/C9H12O7/c10-4-2-15-8(7(13)6(4)12)3-1-5(11)16-9(3)14/h1,4-8,10-13H,2H2/t4-,5+,6-,7+,8-/m0/s1
• InChI Key: QGZHMGMJCBWMLD-YMVPXFTJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₇
• Molecular Weight: 232.19 g/mol
• Exact Mass: 232.05830272 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: -2.70

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	95.71%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	92.73%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.67%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.92%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.10%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.89%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.90%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	80.08%	95.93%

Plants that contains it

• Turraeanthus africanus

Cross-Links

• PubChem: 163056971
• LOTUS: LTS0204259
• wikiData: Q105220795