[6-[5-[[3,5-Bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

Details

• Internal ID: c23ac112-acd3-46be-a5fe-ee62daa30f9f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [6-[5-[[3,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• InChI: InChI=1S/C63H90O29/c1-27(2)9-13-31-17-35(18-32(14-10-28(3)4)54(31)89-60-51(76)47(72)43(68)38(21-64)86-60)57(80)82-23-39-44(69)49(74)53(78)62(88-39)92-63(26-65)56(79)46(71)41(91-63)25-83-58(81)36-19-33(15-11-29(5)6)55(34(20-36)16-12-30(7)8)90-61-52(77)48(73)45(70)40(87-61)24-85-59-50(75)42(67)37(66)22-84-59/h9-12,17-20,37-53,56,59-62,64-79H,13-16,21-26H2,1-8H3
• InChI Key: OXZMFTOKYGUBGD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₉₀O₂₉
• Molecular Weight: 1311.40 g/mol
• Exact Mass: 1310.55677683 g/mol
• Topological Polar Surface Area (TPSA): 459.00 Ų
• XlogP: 0.80

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	99.15%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.62%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.92%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.63%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.95%	96.61%
CHEMBL1951	P21397	Monoamine oxidase A	91.58%	91.49%
CHEMBL226	P30542	Adenosine A1 receptor	90.95%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.88%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.65%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.23%	85.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.75%	96.90%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.43%	91.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.84%	99.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.68%	95.83%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.44%	95.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.30%	83.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.16%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.35%	90.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.62%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	83.40%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.90%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.68%	89.00%
CHEMBL4208	P20618	Proteasome component C5	81.50%	90.00%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	81.28%	97.25%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.00%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.93%	94.00%
CHEMBL2581	P07339	Cathepsin D	80.71%	98.95%

Plants that contains it

• Anodendron affine

Cross-Links

• PubChem: 85092356
• LOTUS: LTS0239808
• wikiData: Q105203075