2-[[6-[4-[[3-(1,3-Benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: c44a4888-7de4-48af-8f7e-0d36eb38b580
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-[[6-[4-[[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): COC1=C(C=CC(=C1)OC2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)OC2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
• InChI: InChI=1S/C32H40O17/c1-40-19-7-14(46-30-16-10-41-29(15(16)9-42-30)13-2-4-17-20(6-13)45-12-44-17)3-5-18(19)47-32-28(39)26(37)24(35)22(49-32)11-43-31-27(38)25(36)23(34)21(8-33)48-31/h2-7,15-16,21-39H,8-12H2,1H3
• InChI Key: XTMLHNGHWHHERJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₀O₁₇
• Molecular Weight: 696.60 g/mol
• Exact Mass: 696.22654980 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: -1.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.38%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.00%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.17%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.74%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.31%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.69%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.58%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.48%	94.80%
CHEMBL4208	P20618	Proteasome component C5	88.63%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.62%	89.62%
CHEMBL226	P30542	Adenosine A1 receptor	87.54%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.19%	95.56%
CHEMBL220	P22303	Acetylcholinesterase	86.57%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.70%	98.95%
CHEMBL3438	Q05513	Protein kinase C zeta	85.18%	88.48%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.98%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.18%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.02%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.83%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.91%	94.45%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	82.30%	85.49%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.23%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	81.87%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.88%	96.77%

Plants that contains it

• Sesamum indicum

Cross-Links

• PubChem: 162944680
• LOTUS: LTS0190710
• wikiData: Q105341668