6-[5-[5-[5-[4-Hydroxy-5-[3-methoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one

Details

• Internal ID: 874284c8-d3ef-43b5-b671-6e226a609650
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 6-[5-[5-[5-[4-hydroxy-5-[3-methoxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one
• SMILES (Canonical): CC1CC(C(C(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC(CC5OC)OC6CCC7(C(C6)CCC89C7CC(O8)C1(C(CCC1=O)C(O9)C)C)C)C)C)C)C)OC)OC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CC1CC(C(C(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC(CC5OC)OC6CCC7(C(C6)CCC89C7CC(O8)C1(C(CCC1=O)C(O9)C)C)C)C)C)C)C)OC)OC1C(C(C(C(O1)CO)O)O)O
• InChI: InChI=1S/C61H100O24/c1-27-19-40(78-57-51(67)50(66)49(65)41(26-62)79-57)56(71-12)58(72-27)83-52-29(3)73-45(21-36(52)63)80-53-31(5)75-47(23-38(53)69-10)82-55-32(6)76-48(24-39(55)70-11)81-54-30(4)74-46(22-37(54)68-9)77-34-16-17-59(7)33(20-34)15-18-61-42(59)25-44(85-61)60(8)35(28(2)84-61)13-14-43(60)64/h27-42,44-58,62-63,65-67H,13-26H2,1-12H3
• InChI Key: LMGPLCZDOYJDLI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₁₀₀O₂₄
• Molecular Weight: 1217.40 g/mol
• Exact Mass: 1216.66045405 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: 2.60

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.16%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.90%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.20%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.99%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.22%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.11%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.05%	96.21%
CHEMBL2581	P07339	Cathepsin D	89.29%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.42%	92.62%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.02%	97.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.96%	97.25%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.96%	91.24%
CHEMBL1871	P10275	Androgen Receptor	84.48%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.35%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	83.88%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.61%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.33%	95.83%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.73%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.36%	95.56%
CHEMBL5028	O14672	ADAM10	80.50%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	80.43%	95.93%

Plants that contains it

• Asclepias tuberosa

Cross-Links

• PubChem: 163043189
• LOTUS: LTS0212996
• wikiData: Q105153981