2,6-Dimethoxy-4-((1E)-3-methoxy-1-propen-1-yl)phenyl beta-D-glucopyranoside

Details

• Internal ID: 21422782-efd6-4b97-99b3-fff0dcf1f8f9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[2,6-dimethoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C18H26O9/c1-23-6-4-5-10-7-11(24-2)17(12(8-10)25-3)27-18-16(22)15(21)14(20)13(9-19)26-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3/b5-4+/t13-,14-,15+,16-,18+/m1/s1
• InChI Key: KDZYNPVXUQIVAO-LSUNSJSKSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₉
• Molecular Weight: 386.40 g/mol
• Exact Mass: 386.15768240 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: -0.80

Synonyms

• 139742-20-4
• DTXSID301148753
• beta-D-Glucopyranoside, 2,6-dimethoxy-4-[(1E)-3-methoxy-1-propen-1-yl]phenyl
• RefChem:1060259
• orb1691748
• CHEMBL3236505
• DTXCID201580318
• HY-N10120
• AKOS040756728
• DA-65411
• CS-0256280
• E80675
• |A-D-Glucopyranoside, 2,6-dimethoxy-4-[(1E)-3-methoxy-1-propen-1-yl]phenyl
• 2,6-Dimethoxy-4-((1E)-3-methoxy-1-propen-1-yl)phenyl beta-D-glucopyranoside
• 2,6-Dimethoxy-4-[(1E)-3-methoxy-1-propen-1-yl]phenyl I(2)-D-glucopyranoside
• (2S,3R,4S,5S,6R)-2-[2,6-dimethoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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	96.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.35%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.10%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.89%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.83%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.36%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.54%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.14%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.38%	86.92%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.40%	89.62%

Plants that contains it

• Euphorbia humifusa
• Foeniculum vulgare
• Putranjiva roxburghii
• Tinospora cordifolia

Cross-Links

• PubChem: 15108321
• NPASS: NPC162093
• ChEMBL: CHEMBL3236505
• LOTUS: LTS0142944
• wikiData: Q105139835