6-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-10-[6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzodioxol-5-yl]-7H-[2]benzofuro[5,6-g][1,3]benzodioxol-9-one

Details

• Internal ID: 6ac50a4c-48f4-436c-b446-2ed99827ed76
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 6-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-10-[6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3-benzodioxol-5-yl]-7H-[2]benzofuro[5,6-g][1,3]benzodioxol-9-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(CO3)(CO)O)O)OC4=C5COC(=O)C5=C(C6=C4C=CC7=C6OCO7)C8=CC9=C(C=C8OC1C(C(C(C(O1)C)O)O)O)OCO9)COC1C(C(C(CO1)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(CO3)(CO)O)O)OC4=C5COC(=O)C5=C(C6=C4C=CC7=C6OCO7)C8=CC9=C(C=C8OC1C(C(C(C(O1)C)O)O)O)OCO9)COC1C(C(C(CO1)O)O)O)O)O)O)O
• InChI: InChI=1S/C48H58O29/c1-14-28(51)32(55)35(58)44(71-14)73-21-6-23-22(68-12-69-23)5-17(21)25-26-16(3-4-20-38(26)70-13-67-20)37(18-7-63-42(61)27(18)25)75-46-40(77-47-41(60)48(62,10-49)11-66-47)39(76-45-36(59)33(56)29(52)15(2)72-45)31(54)24(74-46)9-65-43-34(57)30(53)19(50)8-64-43/h3-6,14-15,19,24,28-36,39-41,43-47,49-60,62H,7-13H2,1-2H3
• InChI Key: HVJFERTWOLDIQF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₅₈O₂₉
• Molecular Weight: 1099.00 g/mol
• Exact Mass: 1098.30637581 g/mol
• Topological Polar Surface Area (TPSA): 419.00 Ų
• XlogP: -4.40

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	99.85%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	99.68%	96.77%
CHEMBL1951	P21397	Monoamine oxidase A	99.47%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.83%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	97.81%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.80%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.43%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.64%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.32%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	94.67%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.53%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.42%	100.00%
CHEMBL4208	P20618	Proteasome component C5	89.26%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.09%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.22%	96.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.45%	96.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.42%	95.89%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.79%	97.31%
CHEMBL3401	O75469	Pregnane X receptor	84.57%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.61%	96.09%
CHEMBL5957	P21589	5'-nucleotidase	83.50%	97.78%
CHEMBL4530	P00488	Coagulation factor XIII	82.65%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.18%	97.36%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.12%	96.95%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	82.03%	95.53%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.76%	95.83%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.93%	83.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.08%	89.62%

Plants that contains it

• Acanthus mollis

Cross-Links

• PubChem: 74951435
• LOTUS: LTS0066848
• wikiData: Q105244388