(-)-Syringaresnol-4-O-|A-D-apiofuranosyl-(1 inverted exclamation marku2)-|A-D-glucopyranoside

Details

• Internal ID: ec716db6-c62e-4a4c-a4a4-e0d341015959
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: (2R,3S,4S,5R,6S)-6-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)OC6C(C(CO6)(CO)O)O)OC
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)OC
• InChI: InChI=1S/C33H44O17/c1-41-18-5-14(6-19(42-2)23(18)36)26-16-10-46-27(17(16)11-45-26)15-7-20(43-3)28(21(8-15)44-4)49-31-29(25(38)24(37)22(9-34)48-31)50-32-30(39)33(40,12-35)13-47-32/h5-8,16-17,22,24-27,29-32,34-40H,9-13H2,1-4H3/t16-,17-,22-,24-,25+,26+,27+,29-,30+,31+,32+,33-/m1/s1
• InChI Key: BUBVKRMIMSPLND-XSTKEGOHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₄O₁₇
• Molecular Weight: 712.70 g/mol
• Exact Mass: 712.25784993 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: -0.80

Synonyms

• HY-N0338
• AKOS030573569
• MS-31205
• PD125762
• (-)-Syringaresnol-4-O-beta-D-apiofuranos
• CS-0008898
• (2R,3S,4S,5R,6S)-5-(((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)-6-(4-((1R,3aS,4R,6aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)-2,6-dimethoxyphenoxy)-2-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol

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	99.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.73%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.65%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.52%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.15%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.06%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	91.79%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.88%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.34%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.63%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.02%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.29%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.87%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.48%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.56%	99.17%
CHEMBL4581	P52732	Kinesin-like protein 1	83.22%	93.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.98%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.44%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.95%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.65%	97.14%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.64%	85.49%
CHEMBL4208	P20618	Proteasome component C5	81.57%	90.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.27%	89.44%
CHEMBL4302	P08183	P-glycoprotein 1	81.16%	92.98%

Plants that contains it

• Albizia julibrissin

Cross-Links

• PubChem: 101604422
• LOTUS: LTS0120792
• wikiData: Q104946012