1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-1-one

Details

• Internal ID: 46251667-928a-40a1-a386-59e6b30eb879
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-1-one
• SMILES (Canonical): CCCC(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)O
• SMILES (Isomeric): CCCC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
• InChI: InChI=1S/C16H22O9/c1-2-3-8(19)12-9(20)4-7(18)5-10(12)24-16-15(23)14(22)13(21)11(6-17)25-16/h4-5,11,13-18,20-23H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
• InChI Key: WVNHYQZOJMNKPX-YMILTQATSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₉
• Molecular Weight: 358.34 g/mol
• Exact Mass: 358.12638228 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -0.10

Synonyms

• 2,4,6-Trihydroxy1butyrophenone 2-O-beta-D-glucopyranoside

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	97.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.78%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.21%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.86%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.41%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.20%	89.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.01%	82.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.86%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.23%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.15%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.49%	96.00%
CHEMBL4208	P20618	Proteasome component C5	80.12%	90.00%

Plants that contains it

• Alstonia rostrata
• Asteriscus aquaticus
• Betula pendula subsp. mandshurica
• Blumea obliqua
• Capparis spinosa var. ovata
• Charpentiera obovata
• Cinnamomum subavenium
• Croton montevidensis
• Datisca glomerata
• Dioscorea olfersiana
• Ecballium elaterium
• Elaeodendron papillosum
• Helichrysum auriceps
• Hubertia tomentosa
• Leionema dentatum
• Ligustrum obtusifolium
• Lotus ucrainicus
• Myristica cagayanensis
• Nothofagus fusca
• Phyllanthus oligospermus
• Polygonum pubescens
• Pseudowintera colorata
• Quercus imbricaria
• Scrophularia koelzii
• Spiracantha cornifolia
• Tripolium pannonicum
• Vincetoxicum tanakae

Cross-Links

• PubChem: 51357548
• NPASS: NPC199335
• ChEMBL: CHEMBL2152488
• LOTUS: LTS0126343
• wikiData: Q105313620