[(3R,5S,6R,7S)-5,6,7-trihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl] acetate

Details

• Internal ID: 29a24d10-3841-40e0-9b19-037f63099ec0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: [(3R,5S,6R,7S)-5,6,7-trihydroxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl] acetate
• InChI: InChI=1S/C14H22O7/c1-3-9(20-8(2)15)7-10(16)13(18)14(19)11-5-4-6-12(17)21-11/h4,6,9-11,13-14,16,18-19H,3,5,7H2,1-2H3/t9-,10+,11-,13-,14-/m1/s1
• InChI Key: HPWIMHXAXIWFNS-XBNNWQEZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₇
• Molecular Weight: 302.32 g/mol
• Exact Mass: 302.13655304 g/mol
• Topological Polar Surface Area (TPSA): 113.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.31%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.12%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.68%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.00%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.38%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.50%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.17%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.80%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.40%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.66%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.35%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.64%	93.56%

Plants that contains it

• Syncolostemon densiflorus

Cross-Links

• PubChem: 162903221
• LOTUS: LTS0081382
• wikiData: Q105031926