(4S)-5,8-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one

Details

• Internal ID: 48d5d585-0396-4b3b-a0d0-ee1d2a3376f3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (4S)-5,8-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one
• InChI: InChI=1S/C16H20O9/c17-5-10-13(21)14(22)15(23)16(25-10)24-9-4-3-7(19)11-6(18)1-2-8(20)12(9)11/h1-2,9-10,13-18,20-23H,3-5H2/t9-,10+,13+,14-,15+,16+/m0/s1
• InChI Key: VSTQVJRVPQBMRF-DEMYRBAOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₉
• Molecular Weight: 356.32 g/mol
• Exact Mass: 356.11073221 g/mol
• Topological Polar Surface Area (TPSA): 157.00 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	99.34%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.13%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.93%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.57%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.55%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.28%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.64%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.93%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.82%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.00%	99.15%

Plants that contains it

• Juglans mandshurica

Cross-Links

• PubChem: 21577030
• LOTUS: LTS0128876
• wikiData: Q105292496