(4R,6R)-6-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-4-hydroxyoxan-2-one

Details

• Internal ID: c615094e-2929-4fef-adc2-2a18de1eb011
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (4R,6R)-6-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-4-hydroxyoxan-2-one
• SMILES (Canonical): C1C(CC(=O)OC1C(C(C2=CC=CC=C2)O)O)O
• SMILES (Isomeric): C1[C@H](CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)O)O)O
• InChI: InChI=1S/C13H16O5/c14-9-6-10(18-11(15)7-9)13(17)12(16)8-4-2-1-3-5-8/h1-5,9-10,12-14,16-17H,6-7H2/t9-,10-,12-,13+/m1/s1
• InChI Key: XMOGEOVHRGIFNH-WFFHOREQSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.09977361 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.10

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	92.63%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.44%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.30%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.01%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	88.65%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.54%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.11%	94.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.66%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.32%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.45%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.26%	94.08%

Plants that contains it

• Goniothalamus leiocarpus

Cross-Links

• PubChem: 21599261
• LOTUS: LTS0123789
• wikiData: Q105331323