[(3R,5R,8R,9S,10S,13R,14S,16R,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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] formate

Details

• Internal ID: da2d3afe-dc87-47bf-a3b6-14b46d3a4690
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [(3R,5R,8R,9S,10S,13R,14S,16R,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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] formate
• InChI: InChI=1S/C42H64O15/c1-20-37(48)28(44)14-34(52-20)56-39-22(3)54-35(16-30(39)46)57-38-21(2)53-33(15-29(38)45)55-25-8-10-40(4)24(13-25)6-7-27-26(40)9-11-41(5)36(23-12-32(47)50-18-23)31(51-19-43)17-42(27,41)49/h12,19-22,24-31,33-39,44-46,48-49H,6-11,13-18H2,1-5H3/t20-,21-,22-,24-,25-,26+,27-,28+,29+,30+,31-,33+,34-,35+,36+,37-,38-,39-,40+,41-,42+/m1/s1
• InChI Key: GZZJHPZDXZCDDA-WOUYMPLXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₄O₁₅
• Molecular Weight: 808.90 g/mol
• Exact Mass: 808.42452133 g/mol
• Topological Polar Surface Area (TPSA): 209.00 Ų
• XlogP: 2.10

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
CHEMBL1994	P08235	Mineralocorticoid receptor	97.30%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.21%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.32%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.84%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.41%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.68%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.65%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.49%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.59%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.68%	89.00%
CHEMBL1871	P10275	Androgen Receptor	86.62%	96.43%
CHEMBL4208	P20618	Proteasome component C5	86.38%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.81%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.65%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.03%	96.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.02%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.80%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.89%	85.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.04%	100.00%

Plants that contains it

• Digitalis obscura

Cross-Links

• PubChem: 163093266
• LOTUS: LTS0127380
• wikiData: Q105024749