(3beta,5beta,16beta)-3-[(2,6-Dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy]-14,16-dihydroxycard-20(22)-enolide

Details

• Internal ID: 7e0c79c2-9259-49bc-8c5d-b4e20249f54e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](C[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)O)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C35H54O13/c1-16-31(48-32-30(42)29(41)28(40)24(14-36)47-32)22(37)12-26(45-16)46-19-6-8-33(2)18(11-19)4-5-21-20(33)7-9-34(3)27(17-10-25(39)44-15-17)23(38)13-35(21,34)43/h10,16,18-24,26-32,36-38,40-43H,4-9,11-15H2,1-3H3/t16-,18-,19+,20+,21-,22+,23+,24-,26+,27+,28-,29+,30-,31-,32+,33+,34-,35+/m1/s1
• InChI Key: ZTPANAJOTNUCEO-ZEXCXVLLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₁₃
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.35644177 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: 0.20

Synonyms

• (3beta,5beta,16beta)-3-[(2,6-Dideoxy-4-O-beta-D-glucopyranosyl-beta-D-ribo-hexopyranosyl)oxy]-14,16-dihydroxycard-20(22)-enolide
• 663-16-1

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	97.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.60%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.16%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.08%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.35%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.24%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.67%	86.33%
CHEMBL220	P22303	Acetylcholinesterase	91.24%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.55%	85.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.94%	96.21%
CHEMBL2581	P07339	Cathepsin D	87.65%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.44%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.16%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.98%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.32%	89.00%
CHEMBL1871	P10275	Androgen Receptor	83.44%	96.43%
CHEMBL5255	O00206	Toll-like receptor 4	82.24%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.28%	96.77%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.93%	97.33%

Plants that contains it

• Digitalis cariensis
• Digitalis lanata

Cross-Links

• PubChem: 10628339
• LOTUS: LTS0150795
• wikiData: Q104391770