16beta-(Acetyloxy)-3beta-[[4-O-[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]-6-deoxy-3-O-methyl-beta-D-glucop

Details

• Internal ID: 4eb81c51-40c4-42b3-8461-717f0937c3ba
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
• InChI: InChI=1S/C44H68O20/c1-18-37(64-40-35(53)33(51)31(49)27(63-40)17-58-39-34(52)32(50)30(48)26(15-45)62-39)38(56-5)36(54)41(59-18)61-22-8-10-42(3)21(13-22)6-7-24-23(42)9-11-43(4)29(20-12-28(47)57-16-20)25(60-19(2)46)14-44(24,43)55/h12,18,21-27,29-41,45,48-55H,6-11,13-17H2,1-5H3/t18-,21-,22+,23+,24-,25+,26-,27-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-,40+,41+,42+,43-,44+/m1/s1
• InChI Key: FZTDHVZBLFCCKK-JRINNRIJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₈O₂₀
• Molecular Weight: 917.00 g/mol
• Exact Mass: 916.43039455 g/mol
• Topological Polar Surface Area (TPSA): 299.00 Ų
• XlogP: -2.30

Synonyms

• 16beta-(Acetyloxy)-3beta-[[4-O-[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]-6-deoxy-3-O-methyl-beta-D-glucop
• FZTDHVZBLFCCKK-JRINNRIJSA-
• InChI=1/C44H68O20/c1-18-37(64-40-35(53)33(51)31(49)27(63-40)17-58-39-34(52)32(50)30(48)26(15-45)62-39)38(56-5)36(54)41(59-18)61-22-8-10-42(3)21(13-22)6-7-24-23(42)9-11-43(4)29(20-12-28(47)57-16-20)25(60-19(2)46)14-44(24,43)55/h12,18,21-27,29-41,45,48-55H,

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	99.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.82%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.81%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.69%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.12%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.91%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.72%	94.45%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.32%	81.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.81%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.63%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	88.41%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.25%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.02%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.58%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.48%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.26%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.06%	93.04%
CHEMBL2581	P07339	Cathepsin D	84.74%	98.95%
CHEMBL1871	P10275	Androgen Receptor	84.43%	96.43%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.01%	94.33%
CHEMBL1937	Q92769	Histone deacetylase 2	83.37%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.79%	96.00%
CHEMBL5028	O14672	ADAM10	82.26%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.26%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	80.27%	95.93%

Plants that contains it

• Adenium obesum

Cross-Links

• PubChem: 21636338
• LOTUS: LTS0129598
• wikiData: Q104396549