Siringinoside

Details

• Internal ID: ebf089be-f9ee-4f68-af03-a4e5be0c5ad5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES (Canonical): COC1=CC(=CC(=C1OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)OC)C=CCO
• SMILES (Isomeric): COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)OC)/C=C/CO
• InChI: InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(36-23)9-34-22-19(30)17(28)15(26)13(8-25)35-22/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16-,17+,18+,19-,20-,22-,23+/m1/s1
• InChI Key: ZCKITOSCNKNMMO-YQHZJLNZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄O₁₄
• Molecular Weight: 534.50 g/mol
• Exact Mass: 534.19485575 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: -2.70

Synonyms

• Syringinoside
• 115124-95-3
• (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
• DTXSID501347630
• AKOS040736266
• NCGC00385515-01

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	97.64%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.72%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.71%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.70%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.56%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.87%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.01%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.68%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.55%	89.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.20%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	80.95%	95.93%

Plants that contains it

• Adenophora triphylla
• Daphne arisanensis
• Daphne oleoides
• Lawsonia inermis
• Stellera chamaejasme
• Wikstroemia sikokiana

Cross-Links

• PubChem: 14035430
• LOTUS: LTS0135469
• wikiData: Q104397632