(2R,4S,5S,6E,8S)-4,5,8-trihydroxy-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one

Details

• Internal ID: 49ea35fe-a32b-430c-956d-f6a6e6a35f0f
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: (2R,4S,5S,6E,8S)-4,5,8-trihydroxy-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
• InChI: InChI=1S/C10H16O5/c1-6-4-9(13)8(12)3-2-7(11)5-10(14)15-6/h2-3,6-9,11-13H,4-5H2,1H3/b3-2+/t6-,7-,8+,9+/m1/s1
• InChI Key: KYLGPSQYGNCTQJ-XYEXOTNWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₅
• Molecular Weight: 216.23 g/mol
• Exact Mass: 216.09977361 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.99%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.25%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.80%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.43%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.63%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	83.09%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.71%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.38%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.73%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46895882
• LOTUS: LTS0055817
• wikiData: Q57398017