5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-[6-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-2-(hydroxymethyl)oxane-3,4-diol

Details

• Internal ID: a56cede4-9bf6-4ccb-acbd-69b8e4272a9c
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: 5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-[6-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-2-(hydroxymethyl)oxane-3,4-diol
• SMILES (Canonical): COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O)OC)C4C5COC(C5CO4)C6=CC(=C(C(=C6)OC)OC7C(C(C(C(O7)CO)O)O)OC8C(C(CO8)(CO)O)O)OC
• SMILES (Isomeric): COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O)OC)C4C5COC(C5CO4)C6=CC(=C(C(=C6)OC)OC7C(C(C(C(O7)CO)O)O)OC8C(C(CO8)(CO)O)O)OC
• InChI: InChI=1S/C44H62O26/c1-57-21-5-17(6-22(58-2)33(21)67-39-35(29(51)27(49)25(9-45)65-39)69-41-37(53)43(55,13-47)15-63-41)31-19-11-62-32(20(19)12-61-31)18-7-23(59-3)34(24(8-18)60-4)68-40-36(30(52)28(50)26(10-46)66-40)70-42-38(54)44(56,14-48)16-64-42/h5-8,19-20,25-32,35-42,45-56H,9-16H2,1-4H3
• InChI Key: UXZDSGXHVZBAFI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₂O₂₆
• Molecular Weight: 1006.90 g/mol
• Exact Mass: 1006.35293208 g/mol
• Topological Polar Surface Area (TPSA): 372.00 Ų
• XlogP: -3.80

Synonyms

There are no found synonyms.

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	99.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.02%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.89%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.52%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.22%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.57%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.82%	92.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.35%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.11%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.88%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.35%	89.00%
CHEMBL4302	P08183	P-glycoprotein 1	87.78%	92.98%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.81%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.87%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.03%	94.45%
CHEMBL4581	P52732	Kinesin-like protein 1	83.52%	93.18%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.89%	99.17%
CHEMBL4208	P20618	Proteasome component C5	82.69%	90.00%
CHEMBL2581	P07339	Cathepsin D	81.81%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.11%	100.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.95%	89.44%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.73%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.09%	92.62%

Plants that contains it

• Albizia julibrissin

Cross-Links

• PubChem: 163017101
• LOTUS: LTS0274833
• wikiData: Q105281229