Sibiricose A6

Details

• Internal ID: 11820e22-7ef2-4bf3-84fe-74efe80972f3
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O
• InChI: InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1
• InChI Key: WTCVROXOIQEIRC-IBVGEFGBSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₁₅
• Molecular Weight: 548.50 g/mol
• Exact Mass: 548.17412031 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: -2.00

Synonyms

• 241125-75-7
• [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• 3'-sinapoylsucrose
• ((2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxolan-3-yl) (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• 3'-sinapoyl sucrose
• RefChem:931711
• SibiricoseA6
• orb1301252
• CHEMBL3581236
• SCHEMBL29624153
• CHEBI:228308
• HY-N2172
• C23H32O15
• MFCD29078975
• MSK169149
• NCGC00385084-01
• DA-77839
• CS-0019481
• [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate
• NCGC00385084-01_C23H32O15_alpha-D-Glucopyranoside, 3-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-fructofuranosyl

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	99.38%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.43%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.13%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.01%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.36%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.90%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.90%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.21%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.75%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.64%	92.94%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.88%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.82%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.74%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.60%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.67%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.23%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	80.20%	92.50%
CHEMBL3194	P02766	Transthyretin	80.05%	90.71%

Plants that contains it

• Polygala arillata
• Polygala karensium
• Polygala sibirica
• Polygala tenuifolia
• Raphanus raphanistrum subsp. sativus

Cross-Links

• PubChem: 6326021
• NPASS: NPC297342
• ChEMBL: CHEMBL3581236
• LOTUS: LTS0009209
• wikiData: Q105312398