3-[(3R,5R,8R,9S,10S,13R,14S,16S,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,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-14,16-dihydroxy-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

Details

• Internal ID: b31d1e68-71f5-47ed-986c-56c2d9fb2488
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(3R,5R,8R,9S,10S,13R,14S,16S,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,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-14,16-dihydroxy-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
• InChI: InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24-,25+,26-,27+,28+,29+,30+,32+,33+,34+,35-,36-,37-,38-,39+,40-,41+/m1/s1
• InChI Key: LKRDZKPBAOKJBT-AKBZIMJYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₄O₁₄
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.42960671 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 1.50

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	316.2 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.37%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.24%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.17%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.21%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.96%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.26%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.93%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.69%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.69%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.59%	95.56%
CHEMBL1871	P10275	Androgen Receptor	86.79%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.29%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.13%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.08%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.97%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.56%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.16%	92.94%
CHEMBL2581	P07339	Cathepsin D	84.00%	98.95%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.93%	97.33%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.04%	94.78%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.89%	97.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.13%	100.00%

Plants that contains it

• Digitalis obscura

Cross-Links

• PubChem: 163194250
• LOTUS: LTS0208482
• wikiData: Q105153226