(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 6ed139e8-ba20-45b5-b152-0a5d3043edb3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCOC5C(C(C(C(O5)COC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C37H48O20/c1-48-21-8-15(7-17-10-19(54-34(17)21)16-4-5-18-20(9-16)53-14-52-18)3-2-6-49-35-31(45)29(43)26(40)23(56-35)12-51-37-33(47)30(44)27(41)24(57-37)13-50-36-32(46)28(42)25(39)22(11-38)55-36/h4-5,7-10,22-33,35-47H,2-3,6,11-14H2,1H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,35-,36-,37-/m1/s1
• InChI Key: YQNAYXZGMZSGMK-WYJSGJODSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₈O₂₀
• Molecular Weight: 812.80 g/mol
• Exact Mass: 812.27389392 g/mol
• Topological Polar Surface Area (TPSA): 299.00 Ų
• XlogP: -2.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.47%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.27%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.38%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.06%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.96%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.09%	99.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.53%	85.30%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.15%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.07%	92.62%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.40%	95.78%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.16%	96.00%
CHEMBL5747	Q92793	CREB-binding protein	86.96%	95.12%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.64%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.93%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.61%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.31%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.00%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	83.85%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.50%	94.80%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.28%	96.09%
CHEMBL3438	Q05513	Protein kinase C zeta	80.21%	88.48%

Plants that contains it

• Styrax hookeri

Cross-Links

• PubChem: 44237575
• LOTUS: LTS0097514
• wikiData: Q105352339